CID 57423969

1065066-61-6

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CN1CCC2=C(C1)C=CC(=C2)C(=O)O

InChI

InChI=1S/C11H13NO2/c1-12-5-4-8-6-9(11(13)14)2-3-10(8)7-12/h2-3,6H,4-5,7H2,1H3,(H,13,14)

InChIKey

OKGBKFZVWAOWLI-UHFFFAOYSA-N

Compound name

2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 191.09464 Da
Monoisotopic Mass: -1.0
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]+	192.101916	140.3
[M+Na]+	214.083858	147.6
[M-H]-	190.087364	141.9
[M+NH4]+	209.128463	159.0
[M+K]+	230.057798	144.7
[M+H-H2O]+	174.091900	133.9
[M+HCOO]-	236.092841	158.0
[M+CH3COO]-	250.108491	181.9
[M+Na-2H]-	212.069306	145.7
[M]+	191.09409142	137.8
[M]-	191.09518858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe