CID 654761

130016-75-0

Structural Information

Molecular Formula

C₁₅H₁₇NO₂

SMILES

CC1=CC=C(N1C(CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18)

InChIKey

CIUPYBFUPLMRLH-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3
Patents: 243.12593 Da
Monoisotopic Mass: 3.1
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]+	244.133206	156.3
[M+Na]+	266.115148	163.4
[M-H]-	242.118654	160.7
[M+NH4]+	261.159753	173.5
[M+K]+	282.089088	160.0
[M+H-H2O]+	226.123190	149.1
[M+HCOO]-	288.124131	177.0
[M+CH3COO]-	302.139781	192.2
[M+Na-2H]-	264.100596	157.1
[M]+	243.12538142	156.9
[M]-	243.12647858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe