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

7
Patents

221.0688 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 140.7
[M+Na]+ 244.058018 146.7
[M-H]- 220.061524 144.4
[M+NH4]+ 239.102623 155.7
[M+K]+ 260.031958 150.1
[M+H-H2O]+ 204.066060 134.9
[M+HCOO]- 266.067001 157.8
[M+CH3COO]- 280.082651 186.9
[M+Na-2H]- 242.043466 146.9
[M]+ 221.06825142 138.0
[M]- 221.06934858 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