CID 3052197

F 1537

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₃

SMILES

C1CCN(C1)CCNC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H18N2O3/c17-13(15-7-10-16-8-3-4-9-16)11-5-1-2-6-12(11)14(18)19/h1-2,5-6H,3-4,7-10H2,(H,15,17)(H,18,19)

InChIKey

LGQWLXQUWODSNU-UHFFFAOYSA-N

Compound name

2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.13174 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.139016	160.7
[M+Na]+	285.120958	164.5
[M-H]-	261.124464	164.0
[M+NH4]+	280.165563	176.1
[M+K]+	301.094898	161.7
[M+H-H2O]+	245.129000	152.7
[M+HCOO]-	307.129941	180.2
[M+CH3COO]-	321.145591	194.4
[M+Na-2H]-	283.106406	161.2
[M]+	262.13119142	157.5
[M]-	262.13228858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe