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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 139.1
[M+Na]+ 230.07876 144.0
[M-H]- 206.08226 142.3
[M+NH4]+ 225.12336 154.4
[M+K]+ 246.05270 147.1
[M+H-H2O]+ 190.08680 133.2
[M+HCOO]- 252.08774 155.8
[M+CH3COO]- 266.10339 184.5
[M+Na-2H]- 228.06421 145.8
[M]+ 207.08899 135.3
[M]- 207.09009 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe