CID 79017782

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

Structural Information

Molecular Formula
C9H10BrNO
SMILES
C1CNC2=C(C=CC(=C2)Br)OC1
InChI
InChI=1S/C9H10BrNO/c10-7-2-3-9-8(6-7)11-4-1-5-12-9/h2-3,6,11H,1,4-5H2
InChIKey
RPAGMKIDJZYWFJ-UHFFFAOYSA-N
Compound name
7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

226.99458 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe