CID 6452165

2-(2-hydroxy-4-pyrrolidinylbenzoyl)benzoic acid

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1CCN(C1)C2=CC(=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)
InChIKey
XUYADCDXDRMDEV-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

311.11575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 171.0
[M+Na]+ 334.104968 176.3
[M-H]- 310.108474 176.8
[M+NH4]+ 329.149573 183.9
[M+K]+ 350.078908 172.0
[M+H-H2O]+ 294.113010 162.8
[M+HCOO]- 356.113951 188.1
[M+CH3COO]- 370.129601 200.3
[M+Na-2H]- 332.090416 169.6
[M]+ 311.11520142 167.8
[M]- 311.11629858 167.8
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

patents stripe