CID 3042741

60352-47-8

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)CC(=O)O

InChI

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

InChIKey

WDIBEOKYTBZMKS-UHFFFAOYSA-N

Compound name

2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	230.117556	151.0
[M+Na]+	252.099498	159.9
[M-H]-	228.103004	155.9
[M+NH4]+	247.144103	169.2
[M+K]+	268.073438	156.2
[M+H-H2O]+	212.107540	144.2
[M+HCOO]-	274.108481	173.1
[M+CH3COO]-	288.124131	189.5
[M+Na-2H]-	250.084946	152.9
[M]+	229.10973142	152.3
[M]-	229.11082858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe