PubChemLite - Chembl388107 (C18H12FN5O4S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)F

InChI

InChI=1S/C18H12FN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+

InChIKey

ODLZNLPGCCIDPT-RELWKKBWSA-N

Compound name

(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

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]+	414.06670	192.4
[M+Na]+	436.04864	199.7
[M-H]-	412.05214	201.6
[M+NH4]+	431.09324	204.3
[M+K]+	452.02258	189.6
[M+H-H2O]+	396.05668	187.7
[M+HCOO]-	458.05762	210.4
[M+CH3COO]-	472.07327	221.7
[M+Na-2H]-	434.03409	193.1
[M]+	413.05887	190.2
[M]-	413.05997	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.06670

192.4

[M+Na]+

436.04864

199.7

[M-H]-

412.05214

201.6

[M+NH4]+

431.09324

204.3

[M+K]+

452.02258

189.6

[M+H-H2O]+

396.05668

187.7

[M+HCOO]-

458.05762

210.4

[M+CH3COO]-

472.07327

221.7

[M+Na-2H]-

434.03409

193.1

[M]+

413.05887

190.2

[M]-

413.05997

190.2

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

Chembl388107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe