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]+ 362.11690 182.0
[M+Na]+ 384.09884 190.2
[M+NH4]+ 379.14344 187.2
[M+K]+ 400.07278 186.0
[M-H]- 360.10234 184.3
[M+Na-2H]- 382.08429 186.1
[M]+ 361.10907 183.7
[M]- 361.11017 183.7
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.