CID 1265920

Schembl12812715

Structural Information

Molecular Formula
C15H8ClNO4S2
SMILES
C1=CC(=C(C=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)NC(=S)S3)Cl
InChI
InChI=1S/C15H8ClNO4S2/c16-10-3-1-7(14(19)20)5-9(10)11-4-2-8(21-11)6-12-13(18)17-15(22)23-12/h1-6H,(H,19,20)(H,17,18,22)/b12-6-
InChIKey
KGMMIKDTDKZXDL-SDQBBNPISA-N
Compound name
4-chloro-3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

364.9583 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.96558 182.0
[M+Na]+ 387.94752 192.7
[M-H]- 363.95102 190.1
[M+NH4]+ 382.99212 196.2
[M+K]+ 403.92146 185.7
[M+H-H2O]+ 347.95556 178.6
[M+HCOO]- 409.95650 187.2
[M+CH3COO]- 423.97215 192.6
[M+Na-2H]- 385.93297 176.0
[M]+ 364.95775 185.2
[M]- 364.95885 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe