CID 10538060

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

Structural Information

Molecular Formula
C9H9BrN2O
SMILES
C1CNC2=C(C=CC(=C2)Br)NC1=O
InChI
InChI=1S/C9H9BrN2O/c10-6-1-2-7-8(5-6)11-4-3-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKey
JFCIBVBVEVBLKR-UHFFFAOYSA-N
Compound name
7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

239.98982 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.997096 139.4
[M+Na]+ 262.979038 148.9
[M-H]- 238.982544 142.5
[M+NH4]+ 258.023643 156.8
[M+K]+ 278.952978 140.8
[M+H-H2O]+ 222.987080 139.1
[M+HCOO]- 284.988021 153.6
[M+CH3COO]- 299.003671 152.1
[M+Na-2H]- 260.964486 147.2
[M]+ 239.98927142 149.5
[M]- 239.99036858 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

patents stripe