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

16
Patents

226.01056 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01784 138.1
[M+Na]+ 248.99978 146.7
[M-H]- 225.00328 140.8
[M+NH4]+ 244.04438 155.8
[M+K]+ 264.97372 138.4
[M+H-H2O]+ 209.00782 137.8
[M+HCOO]- 271.00876 151.9
[M+CH3COO]- 285.02441 150.5
[M+Na-2H]- 246.98523 146.4
[M]+ 226.01001 147.2
[M]- 226.01111 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