PubChemLite - 138372-62-0 (C18H19F2N3O3S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C4=C2SCC(N4C=C(C3=O)C(=O)O)CF)F

InChI

InChI=1S/C18H19F2N3O3S/c1-21-2-4-22(5-3-21)15-13(20)6-11-14-17(15)27-9-10(7-19)23(14)8-12(16(11)24)18(25)26/h6,8,10H,2-5,7,9H2,1H3,(H,25,26)

InChIKey

YHMYZZSLDKKBQL-UHFFFAOYSA-N

Compound name

7-fluoro-2-(fluoromethyl)-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-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]+	396.11878	190.4
[M+Na]+	418.10072	198.3
[M-H]-	394.10422	189.4
[M+NH4]+	413.14532	199.7
[M+K]+	434.07466	191.6
[M+H-H2O]+	378.10876	179.5
[M+HCOO]-	440.10970	192.8
[M+CH3COO]-	454.12535	197.1
[M+Na-2H]-	416.08617	188.5
[M]+	395.11095	188.3
[M]-	395.11205	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.11878

190.4

[M+Na]+

418.10072

198.3

[M-H]-

394.10422

189.4

[M+NH4]+

413.14532

199.7

[M+K]+

434.07466

191.6

[M+H-H2O]+

378.10876

179.5

[M+HCOO]-

440.10970

192.8

[M+CH3COO]-

454.12535

197.1

[M+Na-2H]-

416.08617

188.5

[M]+

395.11095

188.3

[M]-

395.11205

188.3

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

138372-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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