CID 2999097

782462-62-8

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H19N3O4S/c21-14(18-12-6-4-5-11(9-12)16(23)24)10-13-15(22)19-17(25-13)20-7-2-1-3-8-20/h4-6,9,13H,1-3,7-8,10H2,(H,18,21)(H,23,24)
InChIKey
HZWUWYUGWFLYHH-UHFFFAOYSA-N
Compound name
3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

361.10962 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.116896 182.8
[M+Na]+ 384.098838 186.8
[M-H]- 360.102344 188.0
[M+NH4]+ 379.143443 193.3
[M+K]+ 400.072778 182.4
[M+H-H2O]+ 344.106880 174.2
[M+HCOO]- 406.107821 194.0
[M+CH3COO]- 420.123471 209.9
[M+Na-2H]- 382.084286 179.3
[M]+ 361.10907142 180.0
[M]- 361.11016858 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.