CID 3873975

383132-73-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)C1=CC2=C(C=C1)C=C(N2)C(=O)O

InChI

InChI=1S/C12H13NO2/c1-7(2)8-3-4-9-6-11(12(14)15)13-10(9)5-8/h3-7,13H,1-2H3,(H,14,15)

InChIKey

DPDMFBGWQRIYBU-UHFFFAOYSA-N

Compound name

6-propan-2-yl-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 203.09464 Da
Monoisotopic Mass: 3.4
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]+	204.10192	143.9
[M+Na]+	226.08386	153.1
[M-H]-	202.08736	145.3
[M+NH4]+	221.12846	163.5
[M+K]+	242.05780	149.2
[M+H-H2O]+	186.09190	138.3
[M+HCOO]-	248.09284	163.9
[M+CH3COO]-	262.10849	182.2
[M+Na-2H]-	224.06931	147.4
[M]+	203.09409	144.4
[M]-	203.09519	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe