CID 135457767

101466-26-6

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]+ 370.085616 183.9
[M+Na]+ 392.067558 188.7
[M-H]- 368.071064 191.0
[M+NH4]+ 387.112163 195.0
[M+K]+ 408.041498 183.2
[M+H-H2O]+ 352.075600 175.4
[M+HCOO]- 414.076541 200.0
[M+CH3COO]- 428.092191 214.0
[M+Na-2H]- 390.053006 182.6
[M]+ 369.07779142 182.2
[M]- 369.07888858 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.