CID 13000266

3158-91-6

Structural Information

Molecular Formula
C13H8ClNO2
SMILES
C1=CC=C2C(=C1)NC(=O)C3=C(O2)C=CC(=C3)Cl
InChI
InChI=1S/C13H8ClNO2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
InChIKey
ZAGINEPNYIZLLO-UHFFFAOYSA-N
Compound name
8-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

245.02435 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03163 147.0
[M+Na]+ 268.01357 157.6
[M-H]- 244.01707 151.9
[M+NH4]+ 263.05817 163.7
[M+K]+ 283.98751 156.7
[M+H-H2O]+ 228.02161 141.7
[M+HCOO]- 290.02255 160.9
[M+CH3COO]- 304.03820 159.6
[M+Na-2H]- 265.99902 155.8
[M]+ 245.02380 146.2
[M]- 245.02490 146.2
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.