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

86
Patents

192.01498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02226 136.6
[M+Na]+ 215.00420 147.6
[M-H]- 191.00770 139.9
[M+NH4]+ 210.04880 160.0
[M+K]+ 230.97814 137.8
[M+H-H2O]+ 175.01224 138.0
[M+HCOO]- 237.01318 155.6
[M+CH3COO]- 251.02883 182.4
[M+Na-2H]- 212.98965 143.6
[M]+ 192.01443 156.1
[M]- 192.01553 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