PubChemLite - Schembl30862543 (C23H14F3NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C23H14F3NO4S2/c1-12-16(6-3-7-17(12)21(29)30)18-9-8-15(31-18)11-19-20(28)27(22(32)33-19)14-5-2-4-13(10-14)23(24,25)26/h2-11H,1H3,(H,29,30)/b19-11-

InChIKey

NQOTWNOWIBIGCL-ODLFYWEKSA-N

Compound name

2-methyl-3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-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]+	490.03893	211.3
[M+Na]+	512.02087	221.6
[M-H]-	488.02437	219.6
[M+NH4]+	507.06547	220.2
[M+K]+	527.99481	214.4
[M+H-H2O]+	472.02891	203.6
[M+HCOO]-	534.02985	216.9
[M+CH3COO]-	548.04550	230.7
[M+Na-2H]-	510.00632	203.5
[M]+	489.03110	212.2
[M]-	489.03220	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.03893

211.3

[M+Na]+

512.02087

221.6

[M-H]-

488.02437

219.6

[M+NH4]+

507.06547

220.2

[M+K]+

527.99481

214.4

[M+H-H2O]+

472.02891

203.6

[M+HCOO]-

534.02985

216.9

[M+CH3COO]-

548.04550

230.7

[M+Na-2H]-

510.00632

203.5

[M]+

489.03110

212.2

[M]-

489.03220

212.2

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

Schembl30862543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe