CID 135457767

3-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

Structural Information

Molecular Formula
C18H15N3O4S
SMILES
C1=CC=C(C=C1)N=C2NC(=O)C(S2)CC(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C18H15N3O4S/c22-15(19-13-8-4-5-11(9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
InChIKey
XUQMMNGYEROGAT-UHFFFAOYSA-N
Compound name
3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08562 183.9
[M+Na]+ 392.06756 188.7
[M-H]- 368.07106 191.0
[M+NH4]+ 387.11216 195.0
[M+K]+ 408.04150 183.2
[M+H-H2O]+ 352.07560 175.4
[M+HCOO]- 414.07654 200.0
[M+CH3COO]- 428.09219 214.0
[M+Na-2H]- 390.05301 182.6
[M]+ 369.07779 182.2
[M]- 369.07889 182.2
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.