CID 19688454

167833-10-5

Structural Information

Molecular Formula
C9H15BrO2
SMILES
COC(=O)C1CCC(CC1)CBr
InChI
InChI=1S/C9H15BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6H2,1H3
InChIKey
BXJXDCCSZTVLTR-UHFFFAOYSA-N
Compound name
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

234.02554 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.032816 146.4
[M+Na]+ 257.014758 155.0
[M-H]- 233.018264 151.8
[M+NH4]+ 252.059363 167.8
[M+K]+ 272.988698 145.4
[M+H-H2O]+ 217.022800 146.7
[M+HCOO]- 279.023741 163.9
[M+CH3COO]- 293.039391 187.2
[M+Na-2H]- 255.000206 150.7
[M]+ 234.02499142 162.5
[M]- 234.02608858 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

patents stripe