CID 145874636

3-bromo-2,5,6,7-tetrahydro-1h-azepin-2-one

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]+ 189.986206 125.2
[M+Na]+ 211.968148 133.8
[M-H]- 187.971654 129.7
[M+NH4]+ 207.012753 145.0
[M+K]+ 227.942088 127.7
[M+H-H2O]+ 171.976190 125.6
[M+HCOO]- 233.977131 142.7
[M+CH3COO]- 247.992781 178.5
[M+Na-2H]- 209.953596 132.7
[M]+ 188.97838142 136.0
[M]- 188.97947858 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.