CID 1922229

Chembl495843

Structural Information

Molecular Formula
C15H8ClNO4S2
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)/C=C\3/C(=O)NC(=S)S3)C(=O)O)Cl
InChI
InChI=1S/C15H8ClNO4S2/c16-10-3-1-7(5-9(10)14(19)20)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
VJSXJBRRUVDPIT-SDQBBNPISA-N
Compound name
2-chloro-5-[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

1
References

5
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

literature stripe

Patent stripe

patents stripe