PubChemLite - Schembl29424240 (C22H13ClFNO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S)F

InChI

InChI=1S/C22H13ClFNO4S2/c23-17-7-3-13(9-16(17)21(27)28)18-8-6-15(29-18)10-19-20(26)25(22(30)31-19)11-12-1-4-14(24)5-2-12/h1-10H,11H2,(H,27,28)/b19-10-

InChIKey

FPXOTKYACHTDSX-GRSHGNNSSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic 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]+	474.00313	209.1
[M+Na]+	495.98507	220.3
[M-H]-	471.98857	220.4
[M+NH4]+	491.02967	219.8
[M+K]+	511.95901	212.4
[M+H-H2O]+	455.99311	203.5
[M+HCOO]-	517.99405	214.2
[M+CH3COO]-	532.00970	218.5
[M+Na-2H]-	493.97052	200.9
[M]+	472.99530	214.3
[M]-	472.99640	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.00313

209.1

[M+Na]+

495.98507

220.3

[M-H]-

471.98857

220.4

[M+NH4]+

491.02967

219.8

[M+K]+

511.95901

212.4

[M+H-H2O]+

455.99311

203.5

[M+HCOO]-

517.99405

214.2

[M+CH3COO]-

532.00970

218.5

[M+Na-2H]-

493.97052

200.9

[M]+

472.99530

214.3

[M]-

472.99640

214.3

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

Schembl29424240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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