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

10
Patents

227.98982 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.99710 138.5
[M+Na]+ 250.97904 149.0
[M-H]- 226.98254 143.1
[M+NH4]+ 246.02364 158.6
[M+K]+ 266.95298 141.3
[M+H-H2O]+ 210.98708 138.0
[M+HCOO]- 272.98802 155.0
[M+CH3COO]- 287.00367 152.2
[M+Na-2H]- 248.96449 144.6
[M]+ 227.98927 150.4
[M]- 227.99037 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