CID 12466587

3-bromo-4,4-dimethylpentan-2-one

Structural Information

Molecular Formula
C7H13BrO
SMILES
CC(=O)C(C(C)(C)C)Br
InChI
InChI=1S/C7H13BrO/c1-5(9)6(8)7(2,3)4/h6H,1-4H3
InChIKey
PGEGEGKDYBOBRQ-UHFFFAOYSA-N
Compound name
3-bromo-4,4-dimethylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

192.01498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02226 136.5
[M+Na]+ 215.00420 147.2
[M-H]- 191.00770 139.9
[M+NH4]+ 210.04880 159.8
[M+K]+ 230.97814 137.9
[M+H-H2O]+ 175.01224 137.9
[M+HCOO]- 237.01318 154.6
[M+CH3COO]- 251.02883 183.2
[M+Na-2H]- 212.98965 142.3
[M]+ 192.01443 155.3
[M]- 192.01553 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe