CID 135834596

5-{[5-(2-furylmethylene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}isophthalic acid

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-KPKJPENVSA-N
Compound name
5-[[(5E)-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 181.0
[M+Na]+ 381.01519 188.6
[M+NH4]+ 376.05979 184.7
[M+K]+ 396.98913 188.0
[M-H]- 357.01869 183.0
[M+Na-2H]- 379.00064 183.1
[M]+ 358.02542 182.4
[M]- 358.02652 182.4
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.