PubChemLite - 4e2rcat (C22H14ClNO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11-

InChIKey

WOBPZFKXPCYOLU-ODLFYWEKSA-N

Compound name

5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic 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]+	456.01256	207.5
[M+Na]+	477.99450	218.0
[M-H]-	453.99800	219.9
[M+NH4]+	473.03910	218.7
[M+K]+	493.96844	210.6
[M+H-H2O]+	438.00254	202.6
[M+HCOO]-	500.00348	213.6
[M+CH3COO]-	514.01913	217.1
[M+Na-2H]-	475.97995	200.2
[M]+	455.00473	213.1
[M]-	455.00583	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.01256

207.5

[M+Na]+

477.99450

218.0

[M-H]-

453.99800

219.9

[M+NH4]+

473.03910

218.7

[M+K]+

493.96844

210.6

[M+H-H2O]+

438.00254

202.6

[M+HCOO]-

500.00348

213.6

[M+CH3COO]-

514.01913

217.1

[M+Na-2H]-

475.97995

200.2

[M]+

455.00473

213.1

[M]-

455.00583

213.1

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

4e2rcat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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