CID 12656511

8-bromooctan-2-one

Structural Information

Molecular Formula
C8H15BrO
SMILES
CC(=O)CCCCCCBr
InChI
InChI=1S/C8H15BrO/c1-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKey
WGZAECCGCXUTDD-UHFFFAOYSA-N
Compound name
8-bromooctan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

206.03062 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.037896 140.9
[M+Na]+ 229.019838 150.9
[M-H]- 205.023344 143.6
[M+NH4]+ 224.064443 163.5
[M+K]+ 244.993778 140.6
[M+H-H2O]+ 189.027880 141.4
[M+HCOO]- 251.028821 161.0
[M+CH3COO]- 265.044471 185.6
[M+Na-2H]- 227.005286 146.7
[M]+ 206.03007142 161.2
[M]- 206.03116858 161.2
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