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 153.7
[M+Na]+ 292.03469 164.3
[M+NH4]+ 287.07929 159.8
[M+K]+ 308.00863 160.7
[M-H]- 268.03819 154.8
[M+Na-2H]- 290.02014 156.9
[M]+ 269.04492 155.7
[M]- 269.04602 155.7
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.