CID 53212901

7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Structural Information

Molecular Formula
C9H10BrNO
SMILES
C1COC2=C(CN1)C=C(C=C2)Br
InChI
InChI=1S/C9H10BrNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
InChIKey
HGCKDXTZHNPNKK-UHFFFAOYSA-N
Compound name
7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

226.99458 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.001856 137.0
[M+Na]+ 249.983798 145.8
[M-H]- 225.987304 142.8
[M+NH4]+ 245.028403 155.4
[M+K]+ 265.957738 139.8
[M+H-H2O]+ 209.991840 137.6
[M+HCOO]- 271.992781 152.6
[M+CH3COO]- 286.008431 150.6
[M+Na-2H]- 247.969246 146.4
[M]+ 226.99403142 149.1
[M]- 226.99512858 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe