CID 45497368

3-(2,3,3-trimethyl-3h-indol-5-yl)propanoic acid

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CC1=NC2=C(C1(C)C)C=C(C=C2)CCC(=O)O

InChI

InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17)

InChIKey

QIMIOCZMNPBLPO-UHFFFAOYSA-N

Compound name

3-(2,3,3-trimethylindol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 231.12593 Da
Monoisotopic Mass: 2.0
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]+	232.133206	152.1
[M+Na]+	254.115148	162.0
[M-H]-	230.118654	154.7
[M+NH4]+	249.159753	173.6
[M+K]+	270.089088	158.4
[M+H-H2O]+	214.123190	146.8
[M+HCOO]-	276.124131	172.5
[M+CH3COO]-	290.139781	190.8
[M+Na-2H]-	252.100596	155.8
[M]+	231.12538142	155.0
[M]-	231.12647858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe