CID 66524464

Refchem:813480

Structural Information

Molecular Formula
C9H15BrO2
SMILES
COC(=O)CC1CCC(CC1)Br
InChI
InChI=1S/C9H15BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6H2,1H3
InChIKey
KFGXGAJXMUOBLN-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromocyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.02554 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03282 146.4
[M+Na]+ 257.01476 155.0
[M-H]- 233.01826 151.8
[M+NH4]+ 252.05936 167.8
[M+K]+ 272.98870 145.4
[M+H-H2O]+ 217.02280 146.7
[M+HCOO]- 279.02374 163.9
[M+CH3COO]- 293.03939 187.2
[M+Na-2H]- 255.00021 150.7
[M]+ 234.02499 162.5
[M]- 234.02609 162.5
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

No patent data available for this compound.