CID 222585

1-bromo-4,4-dimethylpentan-2-one

Structural Information

Molecular Formula
C7H13BrO
SMILES
CC(C)(C)CC(=O)CBr
InChI
InChI=1S/C7H13BrO/c1-7(2,3)4-6(9)5-8/h4-5H2,1-3H3
InChIKey
BHNFDOWGCDXOOK-UHFFFAOYSA-N
Compound name
1-bromo-4,4-dimethylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

192.01498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.022256 136.6
[M+Na]+ 215.004198 147.6
[M-H]- 191.007704 139.9
[M+NH4]+ 210.048803 160.0
[M+K]+ 230.978138 137.8
[M+H-H2O]+ 175.012240 138.0
[M+HCOO]- 237.013181 155.6
[M+CH3COO]- 251.028831 182.4
[M+Na-2H]- 212.989646 143.6
[M]+ 192.01443142 156.1
[M]- 192.01552858 156.1
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