CID 3415760

785792-36-1

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H19N3O4S/c21-14(18-12-6-4-11(5-7-12)16(23)24)10-13-15(22)19-17(25-13)20-8-2-1-3-9-20/h4-7,13H,1-3,8-10H2,(H,18,21)(H,23,24)
InChIKey
UVNKGGGHQLLTDY-UHFFFAOYSA-N
Compound name
4-[[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 182.8
[M+Na]+ 384.09884 186.8
[M-H]- 360.10234 188.0
[M+NH4]+ 379.14344 193.3
[M+K]+ 400.07278 182.4
[M+H-H2O]+ 344.10688 174.2
[M+HCOO]- 406.10782 194.0
[M+CH3COO]- 420.12347 209.9
[M+Na-2H]- 382.08429 179.3
[M]+ 361.10907 180.0
[M]- 361.11017 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.