CID 23085249

1178697-44-3

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

COC1=CC=CC(=C1)CN2C=CC=C2C(=O)O

InChI

InChI=1S/C13H13NO3/c1-17-11-5-2-4-10(8-11)9-14-7-3-6-12(14)13(15)16/h2-8H,9H2,1H3,(H,15,16)

InChIKey

LNOFLSYFDQJMRS-UHFFFAOYSA-N

Compound name

1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 231.08954 Da
Monoisotopic Mass: 2.1
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]+	232.09682	149.9
[M+Na]+	254.07876	158.1
[M-H]-	230.08226	154.5
[M+NH4]+	249.12336	167.6
[M+K]+	270.05270	155.2
[M+H-H2O]+	214.08680	142.7
[M+HCOO]-	276.08774	172.5
[M+CH3COO]-	290.10339	187.4
[M+Na-2H]-	252.06421	153.0
[M]+	231.08899	151.8
[M]-	231.09009	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe