PubChemLite - Schembl46215 (C22H13ClFNO5S)

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=O)F

InChI

InChI=1S/C22H13ClFNO5S/c23-17-7-3-13(9-16(17)21(27)28)18-8-6-15(30-18)10-19-20(26)25(22(29)31-19)11-12-1-4-14(24)5-2-12/h1-10H,11H2,(H,27,28)/b19-10-

InChIKey

LRYWBXWQVDGJMW-GRSHGNNSSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-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]+	458.02598	205.8
[M+Na]+	480.00792	216.3
[M-H]-	456.01142	217.3
[M+NH4]+	475.05252	216.3
[M+K]+	495.98186	209.9
[M+H-H2O]+	440.01596	198.8
[M+HCOO]-	502.01690	215.6
[M+CH3COO]-	516.03255	215.7
[M+Na-2H]-	477.99337	198.4
[M]+	457.01815	211.1
[M]-	457.01925	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.02598

205.8

[M+Na]+

480.00792

216.3

[M-H]-

456.01142

217.3

[M+NH4]+

475.05252

216.3

[M+K]+

495.98186

209.9

[M+H-H2O]+

440.01596

198.8

[M+HCOO]-

502.01690

215.6

[M+CH3COO]-

516.03255

215.7

[M+Na-2H]-

477.99337

198.4

[M]+

457.01815

211.1

[M]-

457.01925

211.1

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

Schembl46215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe