CID 4962868

2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)acetic acid

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1COC2=CC=CC=C2N(C1=O)CC(=O)O
InChI
InChI=1S/C11H11NO4/c13-10-5-6-16-9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
OYMZHBMBZJIIFX-UHFFFAOYSA-N
Compound name
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

221.0688 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 140.7
[M+Na]+ 244.05802 146.7
[M-H]- 220.06152 144.4
[M+NH4]+ 239.10262 155.7
[M+K]+ 260.03196 150.1
[M+H-H2O]+ 204.06606 134.9
[M+HCOO]- 266.06700 157.8
[M+CH3COO]- 280.08265 186.9
[M+Na-2H]- 242.04347 146.9
[M]+ 221.06825 138.0
[M]- 221.06935 138.0
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