CID 206066

Brn 0418815

Structural Information

Molecular Formula

C₁₇H₂₁NO₂

SMILES

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

InChI

InChI=1S/C17H21NO2/c1-10-6-11(2)17(12(3)7-10)18-13(4)8-15(14(18)5)9-16(19)20/h6-8H,9H2,1-5H3,(H,19,20)

InChIKey

LFRPOGIEKIVJQI-UHFFFAOYSA-N

Compound name

2-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.15723 Da
Monoisotopic Mass: 3.7
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]+	272.164506	162.8
[M+Na]+	294.146448	173.1
[M-H]-	270.149954	168.3
[M+NH4]+	289.191053	180.2
[M+K]+	310.120388	168.8
[M+H-H2O]+	254.154490	156.4
[M+HCOO]-	316.155431	183.8
[M+CH3COO]-	330.171081	202.2
[M+Na-2H]-	292.131896	161.1
[M]+	271.15668142	166.4
[M]-	271.15777858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.