CID 13441439

2-bromohexan-3-one

Structural Information

Molecular Formula
C6H11BrO
SMILES
CCCC(=O)C(C)Br
InChI
InChI=1S/C6H11BrO/c1-3-4-6(8)5(2)7/h5H,3-4H2,1-2H3
InChIKey
SCOFXRPWXQJAEX-UHFFFAOYSA-N
Compound name
2-bromohexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

177.99933 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.006606 132.1
[M+Na]+ 200.988548 142.6
[M-H]- 176.992054 135.3
[M+NH4]+ 196.033153 155.7
[M+K]+ 216.962488 133.3
[M+H-H2O]+ 160.996590 133.0
[M+HCOO]- 222.997531 151.9
[M+CH3COO]- 237.013181 180.8
[M+Na-2H]- 198.973996 137.8
[M]+ 177.99878142 151.1
[M]- 177.99987858 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

No literature data available for this compound.

Patent stripe

patents stripe