CID 6448365

Benzoic acid, 4-(((5-(3-phenyl-2-propenylidene)-4-oxo-2-thioxothiazolidin-3-yl)methyl)amino)-

Structural Information

Molecular Formula
C20H16N2O3S2
SMILES
C1=CC=C(C=C1)/C=C/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H16N2O3S2/c23-18-17(8-4-7-14-5-2-1-3-6-14)27-20(26)22(18)13-21-16-11-9-15(10-12-16)19(24)25/h1-12,21H,13H2,(H,24,25)/b7-4+,17-8+
InChIKey
HWSFGEAZFKCFHO-AQHRCUNFSA-N
Compound name
4-[[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.06024 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.067516 192.4
[M+Na]+ 419.049458 199.3
[M-H]- 395.052964 199.0
[M+NH4]+ 414.094063 203.6
[M+K]+ 435.023398 190.1
[M+H-H2O]+ 379.057500 184.9
[M+HCOO]- 441.058441 202.5
[M+CH3COO]- 455.074091 216.0
[M+Na-2H]- 417.034906 188.3
[M]+ 396.05969142 192.1
[M]- 396.06078858 192.1
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.