CID 3016611

3-bromooctan-2-one

Structural Information

Molecular Formula
C8H15BrO
SMILES
CCCCCC(C(=O)C)Br
InChI
InChI=1S/C8H15BrO/c1-3-4-5-6-8(9)7(2)10/h8H,3-6H2,1-2H3
InChIKey
RXVLGSOXBONDHK-UHFFFAOYSA-N
Compound name
3-bromooctan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

206.03062 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.037896 141.5
[M+Na]+ 229.019838 151.3
[M-H]- 205.023344 144.3
[M+NH4]+ 224.064443 164.0
[M+K]+ 244.993778 141.3
[M+H-H2O]+ 189.027880 142.0
[M+HCOO]- 251.028821 160.6
[M+CH3COO]- 265.044471 186.4
[M+Na-2H]- 227.005286 146.1
[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