CID 6625309

131607-93-7

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1CC2=CC=CC=C2N(C(=O)C1)CC(=O)O

InChI

InChI=1S/C12H13NO3/c14-11-7-3-5-9-4-1-2-6-10(9)13(11)8-12(15)16/h1-2,4,6H,3,5,7-8H2,(H,15,16)

InChIKey

SSZGBLVNQOUFFH-UHFFFAOYSA-N

Compound name

2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
Patents: 219.08954 Da
Monoisotopic Mass: 1.2
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]+	220.09682	142.7
[M+Na]+	242.07876	148.3
[M-H]-	218.08226	145.6
[M+NH4]+	237.12336	159.0
[M+K]+	258.05270	150.0
[M+H-H2O]+	202.08680	137.0
[M+HCOO]-	264.08774	160.1
[M+CH3COO]-	278.10339	187.6
[M+Na-2H]-	240.06421	147.5
[M]+	219.08899	138.4
[M]-	219.09009	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe