CID 3060065

77614-43-8

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

CC(C1=CC(=CC=C1)C(=O)C2=CC=CN2)C(=O)O

InChI

InChI=1S/C14H13NO3/c1-9(14(17)18)10-4-2-5-11(8-10)13(16)12-6-3-7-15-12/h2-9,15H,1H3,(H,17,18)

InChIKey

CFGUJZQKPYSGRP-UHFFFAOYSA-N

Compound name

2-[3-(1H-pyrrole-2-carbonyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.08954 Da
Monoisotopic Mass: 2.4
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]+	244.096816	154.6
[M+Na]+	266.078758	160.6
[M-H]-	242.082264	157.5
[M+NH4]+	261.123363	170.5
[M+K]+	282.052698	157.1
[M+H-H2O]+	226.086800	147.6
[M+HCOO]-	288.087741	173.5
[M+CH3COO]-	302.103391	187.7
[M+Na-2H]-	264.064206	155.0
[M]+	243.08899142	152.7
[M]-	243.09008858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.