CID 17815189

265102-35-0

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

C1CC2=C(CNC1)C=C(C=C2)C(=O)O

InChI

InChI=1S/C11H13NO2/c13-11(14)9-4-3-8-2-1-5-12-7-10(8)6-9/h3-4,6,12H,1-2,5,7H2,(H,13,14)

InChIKey

LEQHAGKSIRYJDT-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 191.09464 Da
Monoisotopic Mass: -1.1
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	137.4
[M+Na]+	214.083858	142.0
[M-H]-	190.087364	138.8
[M+NH4]+	209.128463	154.0
[M+K]+	230.057798	142.9
[M+H-H2O]+	174.091900	132.1
[M+HCOO]-	236.092841	153.3
[M+CH3COO]-	250.108491	180.1
[M+Na-2H]-	212.069306	142.9
[M]+	191.09409142	130.0
[M]-	191.09518858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe