CID 11805318

6-bromohexan-3-one

Structural Information

Molecular Formula
C6H11BrO
SMILES
CCC(=O)CCCBr
InChI
InChI=1S/C6H11BrO/c1-2-6(8)4-3-5-7/h2-5H2,1H3
InChIKey
IKRZHUJVIDUZQY-UHFFFAOYSA-N
Compound name
6-bromohexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

177.99933 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.006606 131.5
[M+Na]+ 200.988548 142.3
[M-H]- 176.992054 134.6
[M+NH4]+ 196.033153 155.2
[M+K]+ 216.962488 132.6
[M+H-H2O]+ 160.996590 132.5
[M+HCOO]- 222.997531 152.3
[M+CH3COO]- 237.013181 180.0
[M+Na-2H]- 198.973996 138.5
[M]+ 177.99878142 151.2
[M]- 177.99987858 151.2
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