CID 145874636

1884611-72-6

Structural Information

Molecular Formula
C6H8BrNO
SMILES
C1CC=C(C(=O)NC1)Br
InChI
InChI=1S/C6H8BrNO/c7-5-3-1-2-4-8-6(5)9/h3H,1-2,4H2,(H,8,9)
InChIKey
MGBPFULXOPCQEX-UHFFFAOYSA-N
Compound name
6-bromo-1,2,3,4-tetrahydroazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.97893 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.98621 125.2
[M+Na]+ 211.96815 133.8
[M-H]- 187.97165 129.7
[M+NH4]+ 207.01275 145.0
[M+K]+ 227.94209 127.7
[M+H-H2O]+ 171.97619 125.6
[M+HCOO]- 233.97713 142.7
[M+CH3COO]- 247.99278 178.5
[M+Na-2H]- 209.95360 132.7
[M]+ 188.97838 136.0
[M]- 188.97948 136.0
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.