CID 10561250

7-bromo-2,3,4,5-tetrahydro-1h-benzo[e][1,4]diazepine

Structural Information

Molecular Formula
C9H11BrN2
SMILES
C1CNC2=C(CN1)C=C(C=C2)Br
InChI
InChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKey
DAONFGRTRQNHRV-UHFFFAOYSA-N
Compound name
7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

226.01056 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.017836 138.1
[M+Na]+ 248.999778 146.7
[M-H]- 225.003284 140.8
[M+NH4]+ 244.044383 155.8
[M+K]+ 264.973718 138.4
[M+H-H2O]+ 209.007820 137.8
[M+HCOO]- 271.008761 151.9
[M+CH3COO]- 285.024411 150.5
[M+Na-2H]- 246.985226 146.4
[M]+ 226.01001142 147.2
[M]- 226.01110858 147.2
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

patents stripe