PubChemLite - 9-fluoro-10-(4-methylpiperazin-1-yl)-6-oxo-12-oxa-3-thia-2-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1,4,8,10-tetraene-5-carboxylic acid;hydrochloride (C18H18FN3O4S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C3C4C5C(=C2F)CC(=O)C(=C5SN=C4CO3)C(=O)O

InChI

InChI=1S/C18H18FN3O4S/c1-21-2-4-22(5-3-21)15-14(19)8-6-10(23)13(18(24)25)17-11(8)12-9(20-27-17)7-26-16(12)15/h11-12H,2-7H2,1H3,(H,24,25)

InChIKey

BVTDWOWPDCPIOM-UHFFFAOYSA-N

Compound name

9-fluoro-10-(4-methylpiperazin-1-yl)-6-oxo-12-oxa-3-thia-2-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1,4,8,10-tetraene-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.10750	188.2
[M+Na]+	414.08944	195.3
[M-H]-	390.09294	189.4
[M+NH4]+	409.13404	199.3
[M+K]+	430.06338	191.3
[M+H-H2O]+	374.09748	179.8
[M+HCOO]-	436.09842	189.1
[M+CH3COO]-	450.11407	195.4
[M+Na-2H]-	412.07489	186.1
[M]+	391.09967	188.3
[M]-	391.10077	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.10750

188.2

[M+Na]+

414.08944

195.3

[M-H]-

390.09294

189.4

[M+NH4]+

409.13404

199.3

[M+K]+

430.06338

191.3

[M+H-H2O]+

374.09748

179.8

[M+HCOO]-

436.09842

189.1

[M+CH3COO]-

450.11407

195.4

[M+Na-2H]-

412.07489

186.1

[M]+

391.09967

188.3

[M]-

391.10077

188.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

9-fluoro-10-(4-methylpiperazin-1-yl)-6-oxo-12-oxa-3-thia-2-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1,4,8,10-tetraene-5-carboxylic acid;hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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