CID 5009751

854035-92-0

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C1CCN(C1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H17N3O4S/c20-13(17-11-5-3-10(4-6-11)15(22)23)9-12-14(21)18-16(24-12)19-7-1-2-8-19/h3-6,12H,1-2,7-9H2,(H,17,20)(H,22,23)
InChIKey
VMBCOSBUPKWBJQ-UHFFFAOYSA-N
Compound name
4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09396 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 180.0
[M+Na]+ 370.08318 185.4
[M-H]- 346.08668 186.4
[M+NH4]+ 365.12778 193.2
[M+K]+ 386.05712 181.8
[M+H-H2O]+ 330.09122 172.5
[M+HCOO]- 392.09216 193.9
[M+CH3COO]- 406.10781 206.5
[M+Na-2H]- 368.06863 175.3
[M]+ 347.09341 179.3
[M]- 347.09451 179.3
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.