CID 3055703

Brn 1122443

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OCCNC2=O
InChI
InChI=1S/C12H13NO4/c1-16-11(14)7-8-2-3-10-9(6-8)12(15)13-4-5-17-10/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKey
HUIXFVSBBMWVRZ-UHFFFAOYSA-N
Compound name
methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08446 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 145.4
[M+Na]+ 258.07368 151.1
[M-H]- 234.07718 149.0
[M+NH4]+ 253.11828 160.0
[M+K]+ 274.04762 154.3
[M+H-H2O]+ 218.08172 139.5
[M+HCOO]- 280.08266 162.2
[M+CH3COO]- 294.09831 189.1
[M+Na-2H]- 256.05913 151.1
[M]+ 235.08391 143.0
[M]- 235.08501 143.0
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

No patent data available for this compound.