CID 2757374

672309-93-2

Structural Information

Molecular Formula
C13H13NO4
SMILES
C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H13NO4/c15-11-5-7-14(8-6-11)12(16)9-1-3-10(4-2-9)13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKey
XXONJRIUBHNYLZ-UHFFFAOYSA-N
Compound name
4-(4-oxopiperidine-1-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

247.08446 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.0
[M+Na]+ 270.07368 158.5
[M-H]- 246.07718 156.6
[M+NH4]+ 265.11828 167.6
[M+K]+ 286.04762 156.0
[M+H-H2O]+ 230.08172 145.4
[M+HCOO]- 292.08266 170.0
[M+CH3COO]- 306.09831 189.5
[M+Na-2H]- 268.05913 154.6
[M]+ 247.08391 149.3
[M]- 247.08501 149.3
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

patents stripe