CID 25220576

2,3-dihydro-1,4-benzoxazepin-4(5h)-ylacetic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

C1COC2=CC=CC=C2CN1CC(=O)O

InChI

InChI=1S/C11H13NO3/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12/h1-4H,5-8H2,(H,13,14)

InChIKey

SNAFLYHOBPJYQV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 207.08954 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]+	208.096816	139.1
[M+Na]+	230.078758	144.0
[M-H]-	206.082264	142.3
[M+NH4]+	225.123363	154.4
[M+K]+	246.052698	147.1
[M+H-H2O]+	190.086800	133.2
[M+HCOO]-	252.087741	155.8
[M+CH3COO]-	266.103391	184.5
[M+Na-2H]-	228.064206	145.8
[M]+	207.08899142	135.3
[M]-	207.09008858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe