CID 10955707

7-bromo-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-5-one

Structural Information

Molecular Formula
C9H9BrN2O
SMILES
C1CNC(=O)C2=C(N1)C=CC(=C2)Br
InChI
InChI=1S/C9H9BrN2O/c10-6-1-2-8-7(5-6)9(13)12-4-3-11-8/h1-2,5,11H,3-4H2,(H,12,13)
InChIKey
RCJMLFAPJRPGIA-UHFFFAOYSA-N
Compound name
7-bromo-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.98982 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.99710 139.4
[M+Na]+ 262.97904 148.9
[M-H]- 238.98254 142.5
[M+NH4]+ 258.02364 156.8
[M+K]+ 278.95298 140.8
[M+H-H2O]+ 222.98708 139.1
[M+HCOO]- 284.98802 153.6
[M+CH3COO]- 299.00367 152.1
[M+Na-2H]- 260.96449 147.2
[M]+ 239.98927 149.5
[M]- 239.99037 149.5
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.