CID 111723

68901-07-5

Structural Information

Molecular Formula
C15H12N2O3S3
SMILES
CN1C(=CSC1=C2C(=O)N(C(=S)S2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C15H12N2O3S3/c1-16-10(9-5-3-2-4-6-9)8-22-14(16)12-13(20)17(7-11(18)19)15(21)23-12/h2-6,8H,7H2,1H3,(H,18,19)
InChIKey
NGCHMQBCOUHPJH-UHFFFAOYSA-N
Compound name
2-[5-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

364.001 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00828 182.3
[M+Na]+ 386.99022 192.2
[M-H]- 362.99372 188.3
[M+NH4]+ 382.03482 196.3
[M+K]+ 402.96416 184.4
[M+H-H2O]+ 346.99826 177.9
[M+HCOO]- 408.99920 185.9
[M+CH3COO]- 423.01485 191.6
[M+Na-2H]- 384.97567 175.1
[M]+ 364.00045 182.6
[M]- 364.00155 182.6
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.