CID 91989174

1205750-91-9

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CC1(CNC2=C1C=C(C=C2)C(=O)O)C

InChI

InChI=1S/C11H13NO2/c1-11(2)6-12-9-4-3-7(10(13)14)5-8(9)11/h3-5,12H,6H2,1-2H3,(H,13,14)

InChIKey

JTHAVFSKYSOVRA-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1,2-dihydroindole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.09464 Da
Monoisotopic Mass: 2.3
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]+	192.101916	141.5
[M+Na]+	214.083858	150.4
[M-H]-	190.087364	142.5
[M+NH4]+	209.128463	163.5
[M+K]+	230.057798	146.7
[M+H-H2O]+	174.091900	136.7
[M+HCOO]-	236.092841	159.9
[M+CH3COO]-	250.108491	178.4
[M+Na-2H]-	212.069306	146.0
[M]+	191.09409142	139.7
[M]-	191.09518858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe