CID 12636563

2-bromo-4-methyl-3-pentanone

Structural Information

Molecular Formula
C6H11BrO
SMILES
CC(C)C(=O)C(C)Br
InChI
InChI=1S/C6H11BrO/c1-4(2)6(8)5(3)7/h4-5H,1-3H3
InChIKey
MLYRFDXHQSQCKA-UHFFFAOYSA-N
Compound name
2-bromo-4-methylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

177.99933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.006606 132.3
[M+Na]+ 200.988548 142.7
[M-H]- 176.992054 135.6
[M+NH4]+ 196.033153 155.8
[M+K]+ 216.962488 133.7
[M+H-H2O]+ 160.996590 133.3
[M+HCOO]- 222.997531 151.2
[M+CH3COO]- 237.013181 181.6
[M+Na-2H]- 198.973996 136.8
[M]+ 177.99878142 150.7
[M]- 177.99987858 150.7
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