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]+ 348.101236 180.0
[M+Na]+ 370.083178 185.4
[M-H]- 346.086684 186.4
[M+NH4]+ 365.127783 193.2
[M+K]+ 386.057118 181.8
[M+H-H2O]+ 330.091220 172.5
[M+HCOO]- 392.092161 193.9
[M+CH3COO]- 406.107811 206.5
[M+Na-2H]- 368.068626 175.3
[M]+ 347.09341142 179.3
[M]- 347.09450858 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.