PubChemLite - Nsc717992 (C27H16ClNO5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)/C=C\4/C(=O)N(C(=O)S4)CC(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H16ClNO5S/c28-19-11-9-17(10-12-19)22(31)15-29-26(32)25(35-27(29)33)13-16-5-7-18(8-6-16)24-14-21(30)20-3-1-2-4-23(20)34-24/h1-14H,15H2/b25-13-

InChIKey

FRZFQAMDTXCNRC-MXAYSNPKSA-N

Compound name

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

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]+	502.05104	220.0
[M+Na]+	524.03298	230.1
[M-H]-	500.03648	233.7
[M+NH4]+	519.07758	227.8
[M+K]+	540.00692	223.3
[M+H-H2O]+	484.04102	210.9
[M+HCOO]-	546.04196	229.4
[M+CH3COO]-	560.05761	228.9
[M+Na-2H]-	522.01843	216.3
[M]+	501.04321	226.4
[M]-	501.04431	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.05104

220.0

[M+Na]+

524.03298

230.1

[M-H]-

500.03648

233.7

[M+NH4]+

519.07758

227.8

[M+K]+

540.00692

223.3

[M+H-H2O]+

484.04102

210.9

[M+HCOO]-

546.04196

229.4

[M+CH3COO]-

560.05761

228.9

[M+Na-2H]-

522.01843

216.3

[M]+

501.04321

226.4

[M]-

501.04431

226.4

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

Nsc717992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe