CID 11084464

29585-02-2

Structural Information

Molecular Formula
C6H11BrO
SMILES
CC(C)CC(=O)CBr
InChI
InChI=1S/C6H11BrO/c1-5(2)3-6(8)4-7/h5H,3-4H2,1-2H3
InChIKey
HCJUXWODMAMVGQ-UHFFFAOYSA-N
Compound name
1-bromo-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

177.99933 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.00661 132.1
[M+Na]+ 200.98855 142.6
[M-H]- 176.99205 135.3
[M+NH4]+ 196.03315 155.7
[M+K]+ 216.96249 133.3
[M+H-H2O]+ 160.99659 133.0
[M+HCOO]- 222.99753 151.9
[M+CH3COO]- 237.01318 180.8
[M+Na-2H]- 198.97400 137.8
[M]+ 177.99878 151.1
[M]- 177.99988 151.1
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