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

29
Patents

218.03062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03790 142.7
[M+Na]+ 241.01984 151.3
[M-H]- 217.02334 148.2
[M+NH4]+ 236.06444 166.3
[M+K]+ 256.99378 141.5
[M+H-H2O]+ 201.02788 144.0
[M+HCOO]- 263.02882 160.0
[M+CH3COO]- 277.04447 184.5
[M+Na-2H]- 239.00529 148.7
[M]+ 218.03007 157.6
[M]- 218.03117 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