CID 3055705

Brn 1128312

Structural Information

Molecular Formula
C12H12ClNO4
SMILES
COC(=O)CC1=CC2=C(C(=C1)Cl)OCCNC2=O
InChI
InChI=1S/C12H12ClNO4/c1-17-10(15)6-7-4-8-11(9(13)5-7)18-3-2-14-12(8)16/h4-5H,2-3,6H2,1H3,(H,14,16)
InChIKey
YVYGOJWJELXOFY-UHFFFAOYSA-N
Compound name
methyl 2-(9-chloro-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

269.04547 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05275 150.9
[M+Na]+ 292.03469 158.9
[M-H]- 268.03819 154.5
[M+NH4]+ 287.07929 165.4
[M+K]+ 308.00863 160.6
[M+H-H2O]+ 252.04273 145.2
[M+HCOO]- 314.04367 163.5
[M+CH3COO]- 328.05932 193.9
[M+Na-2H]- 290.02014 155.6
[M]+ 269.04492 150.8
[M]- 269.04602 150.8
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.