CID 136033790

881053-10-7

Structural Information

Molecular Formula
C16H10N2O6S
SMILES
C1=COC(=C1)/C=C\2/C(=O)NC(=NC3=CC(=CC(=C3)C(=O)O)C(=O)O)S2
InChI
InChI=1S/C16H10N2O6S/c19-13-12(7-11-2-1-3-24-11)25-16(18-13)17-10-5-8(14(20)21)4-9(6-10)15(22)23/h1-7H,(H,20,21)(H,22,23)(H,17,18,19)/b12-7-
InChIKey
UCFIYDZLAYAORV-GHXNOFRVSA-N
Compound name
5-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.02597 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03325 180.7
[M+Na]+ 381.01519 187.5
[M-H]- 357.01869 188.4
[M+NH4]+ 376.05979 192.7
[M+K]+ 396.98913 183.9
[M+H-H2O]+ 341.02323 174.6
[M+HCOO]- 403.02417 195.6
[M+CH3COO]- 417.03982 206.1
[M+Na-2H]- 379.00064 177.0
[M]+ 358.02542 181.4
[M]- 358.02652 181.4
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.