PubChemLite - 623939-82-2 (C25H24FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H24FN3OS2/c1-3-4-8-13-28-24(30)22(32-25(28)31)15-19-16-29(20-9-6-5-7-10-20)27-23(19)18-12-11-17(2)21(26)14-18/h5-7,9-12,14-16H,3-4,8,13H2,1-2H3/b22-15-

InChIKey

CQMAKJXGWAZGAJ-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-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]+	466.14178	211.1
[M+Na]+	488.12372	222.0
[M-H]-	464.12722	219.8
[M+NH4]+	483.16832	221.1
[M+K]+	504.09766	211.9
[M+H-H2O]+	448.13176	202.3
[M+HCOO]-	510.13270	219.7
[M+CH3COO]-	524.14835	219.6
[M+Na-2H]-	486.10917	201.0
[M]+	465.13395	214.3
[M]-	465.13505	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14178

211.1

[M+Na]+

488.12372

222.0

[M-H]-

464.12722

219.8

[M+NH4]+

483.16832

221.1

[M+K]+

504.09766

211.9

[M+H-H2O]+

448.13176

202.3

[M+HCOO]-

510.13270

219.7

[M+CH3COO]-

524.14835

219.6

[M+Na-2H]-

486.10917

201.0

[M]+

465.13395

214.3

[M]-

465.13505

214.3

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

623939-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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