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]+ 236.091736 145.4
[M+Na]+ 258.073678 151.1
[M-H]- 234.077184 149.0
[M+NH4]+ 253.118283 160.0
[M+K]+ 274.047618 154.3
[M+H-H2O]+ 218.081720 139.5
[M+HCOO]- 280.082661 162.2
[M+CH3COO]- 294.098311 189.1
[M+Na-2H]- 256.059126 151.1
[M]+ 235.08391142 143.0
[M]- 235.08500858 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.