CID 3039302

42779-84-0

Structural Information

Molecular Formula

C₁₅H₁₇NO₂

SMILES

CC1=CC=C(C=C1)N2C(=CC(=C2C)CC(=O)O)C

InChI

InChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18)

InChIKey

UUVCVTSSMHFGDP-UHFFFAOYSA-N

Compound name

2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 243.12593 Da
Monoisotopic Mass: 2.9
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	155.1
[M+Na]+	266.115148	164.4
[M-H]-	242.118654	160.2
[M+NH4]+	261.159753	173.0
[M+K]+	282.089088	160.5
[M+H-H2O]+	226.123190	148.3
[M+HCOO]-	288.124131	176.8
[M+CH3COO]-	302.139781	193.7
[M+Na-2H]-	264.100596	155.7
[M]+	243.12538142	157.1
[M]-	243.12647858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe