PubChemLite - Schembl6790062 (C24H14ClNO4S3)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C=C(C=C2)Cl)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C24H14ClNO4S3/c1-12-17-10-14(25)4-9-19(17)32-21(12)18-8-7-16(30-18)11-20-22(27)26(24(31)33-20)15-5-2-13(3-6-15)23(28)29/h2-11H,1H3,(H,28,29)

InChIKey

JTAVXQLUSKNREB-UHFFFAOYSA-N

Compound name

4-[5-[[5-(5-chloro-3-methyl-1-benzothiophen-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	511.98464	222.1
[M+Na]+	533.96658	235.8
[M-H]-	509.97008	236.1
[M+NH4]+	529.01118	234.9
[M+K]+	549.94052	228.2
[M+H-H2O]+	493.97462	221.3
[M+HCOO]-	555.97556	225.1
[M+CH3COO]-	569.99121	231.8
[M+Na-2H]-	531.95203	214.6
[M]+	510.97681	230.9
[M]-	510.97791	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.98464

222.1

[M+Na]+

533.96658

235.8

[M-H]-

509.97008

236.1

[M+NH4]+

529.01118

234.9

[M+K]+

549.94052

228.2

[M+H-H2O]+

493.97462

221.3

[M+HCOO]-

555.97556

225.1

[M+CH3COO]-

569.99121

231.8

[M+Na-2H]-

531.95203

214.6

[M]+

510.97681

230.9

[M]-

510.97791

230.9

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

Schembl6790062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe