CID 20841666

2-[2-(1-hydroxypyrrolidin-3-yl)benzoyl]benzoic acid

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1CN(CC1C2=CC=CC=C2C(=O)C3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C18H17NO4/c20-17(15-7-3-4-8-16(15)18(21)22)14-6-2-1-5-13(14)12-9-10-19(23)11-12/h1-8,12,23H,9-11H2,(H,21,22)
InChIKey
FXPQYRWDUHLYAI-UHFFFAOYSA-N
Compound name
2-[2-(1-hydroxypyrrolidin-3-yl)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

0.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.