CID 6435472

4-(((5-((4-hydroxyphenyl)methylene)-4-oxo-2-thioxo-3-thiazolidinyl)methyl)amino)benzoic acid

Structural Information

Molecular Formula
C18H14N2O4S2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)C(=O)O)O
InChI
InChI=1S/C18H14N2O4S2/c21-14-7-1-11(2-8-14)9-15-16(22)20(18(25)26-15)10-19-13-5-3-12(4-6-13)17(23)24/h1-9,19,21H,10H2,(H,23,24)/b15-9-
InChIKey
BERYADDXNRILFN-DHDCSXOGSA-N
Compound name
4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0395 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04678 186.9
[M+Na]+ 409.02872 194.1
[M-H]- 385.03222 192.6
[M+NH4]+ 404.07332 197.8
[M+K]+ 425.00266 185.8
[M+H-H2O]+ 369.03676 180.0
[M+HCOO]- 431.03770 196.0
[M+CH3COO]- 445.05335 212.9
[M+Na-2H]- 407.01417 183.2
[M]+ 386.03895 186.7
[M]- 386.04005 186.7
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.