CID 21475011

42253-14-5

Structural Information

Molecular Formula
C9H15BrO
SMILES
CC1(CCCCC1)C(=O)CBr
InChI
InChI=1S/C9H15BrO/c1-9(8(11)7-10)5-3-2-4-6-9/h2-7H2,1H3
InChIKey
NGKXBCKUMZSAEB-UHFFFAOYSA-N
Compound name
2-bromo-1-(1-methylcyclohexyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

218.03062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.037896 142.7
[M+Na]+ 241.019838 151.3
[M-H]- 217.023344 148.2
[M+NH4]+ 236.064443 166.3
[M+K]+ 256.993778 141.5
[M+H-H2O]+ 201.027880 144.0
[M+HCOO]- 263.028821 160.0
[M+CH3COO]- 277.044471 184.5
[M+Na-2H]- 239.005286 148.7
[M]+ 218.03007142 157.6
[M]- 218.03116858 157.6
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