CID 57354307

84696-95-7

Structural Information

Molecular Formula
C14H12ClN3O3S2
SMILES
CN1C2=C(C=C(C=C2)Cl)N(C1=C3C(=O)N(C(=S)S3)CC(=O)O)C
InChI
InChI=1S/C14H12ClN3O3S2/c1-16-8-4-3-7(15)5-9(8)17(2)12(16)11-13(21)18(6-10(19)20)14(22)23-11/h3-5H,6H2,1-2H3,(H,19,20)
InChIKey
OFJGGNFWLYDYSG-UHFFFAOYSA-N
Compound name
2-[5-(5-chloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.00085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.00813 183.1
[M+Na]+ 391.99007 195.0
[M-H]- 367.99357 186.9
[M+NH4]+ 387.03467 198.1
[M+K]+ 407.96401 187.9
[M+H-H2O]+ 351.99811 179.5
[M+HCOO]- 413.99905 184.8
[M+CH3COO]- 428.01470 193.0
[M+Na-2H]- 389.97552 175.5
[M]+ 369.00030 187.5
[M]- 369.00140 187.5
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

No patent data available for this compound.