CID 75525000

8-bromo-1h,2h,3h,4h,5h-pyrrolo[1,2-a][1,4]diazepin-1-one

Structural Information

Molecular Formula
C8H9BrN2O
SMILES
C1CNC(=O)C2=CC(=CN2C1)Br
InChI
InChI=1S/C8H9BrN2O/c9-6-4-7-8(12)10-2-1-3-11(7)5-6/h4-5H,1-3H2,(H,10,12)
InChIKey
YNMQXAHMVNPYRX-UHFFFAOYSA-N
Compound name
8-bromo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

227.98982 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.997096 138.5
[M+Na]+ 250.979038 149.0
[M-H]- 226.982544 143.1
[M+NH4]+ 246.023643 158.6
[M+K]+ 266.952978 141.3
[M+H-H2O]+ 210.987080 138.0
[M+HCOO]- 272.988021 155.0
[M+CH3COO]- 287.003671 152.2
[M+Na-2H]- 248.964486 144.6
[M]+ 227.98927142 150.4
[M]- 227.99036858 150.4
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