CID 935740

1-benzyl-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)O

InChI

InChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)

InChIKey

YBCBUHIBNNSACV-UHFFFAOYSA-N

Compound name

1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 229.11028 Da
Monoisotopic Mass: 2.6
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]+	230.11756	151.0
[M+Na]+	252.09950	159.9
[M-H]-	228.10300	155.9
[M+NH4]+	247.14410	169.2
[M+K]+	268.07344	156.2
[M+H-H2O]+	212.10754	144.2
[M+HCOO]-	274.10848	173.1
[M+CH3COO]-	288.12413	189.5
[M+Na-2H]-	250.08495	152.9
[M]+	229.10973	152.3
[M]-	229.11083	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe