PubChemLite - 113211-53-3 (C19H20FN3O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C4=C2OCC5(N4C=C(C3=O)C(=O)O)CC5)F

InChI

InChI=1S/C19H20FN3O4/c1-21-4-6-22(7-5-21)15-13(20)8-11-14-17(15)27-10-19(2-3-19)23(14)9-12(16(11)24)18(25)26/h8-9H,2-7,10H2,1H3,(H,25,26)

InChIKey

IZDSFCWBXIEPJR-UHFFFAOYSA-N

Compound name

7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopropane]-11-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]+	374.15108	197.4
[M+Na]+	396.13302	207.5
[M-H]-	372.13652	201.1
[M+NH4]+	391.17762	203.1
[M+K]+	412.10696	202.2
[M+H-H2O]+	356.14106	186.0
[M+HCOO]-	418.14200	204.2
[M+CH3COO]-	432.15765	204.5
[M+Na-2H]-	394.11847	198.8
[M]+	373.14325	197.7
[M]-	373.14435	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.15108

197.4

[M+Na]+

396.13302

207.5

[M-H]-

372.13652

201.1

[M+NH4]+

391.17762

203.1

[M+K]+

412.10696

202.2

[M+H-H2O]+

356.14106

186.0

[M+HCOO]-

418.14200

204.2

[M+CH3COO]-

432.15765

204.5

[M+Na-2H]-

394.11847

198.8

[M]+

373.14325

197.7

[M]-

373.14435

197.7

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

113211-53-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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