CID 138039867

Methyl 1-(bromomethyl)-4-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C9H13BrO3
SMILES
COC(=O)C1(CCC(=O)CC1)CBr
InChI
InChI=1S/C9H13BrO3/c1-13-8(12)9(6-10)4-2-7(11)3-5-9/h2-6H2,1H3
InChIKey
QSJXKLLJQFFZNN-UHFFFAOYSA-N
Compound name
methyl 1-(bromomethyl)-4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.0048 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.01208 145.0
[M+Na]+ 270.99402 154.6
[M-H]- 246.99752 150.8
[M+NH4]+ 266.03862 167.6
[M+K]+ 286.96796 145.2
[M+H-H2O]+ 231.00206 146.2
[M+HCOO]- 293.00300 162.9
[M+CH3COO]- 307.01865 187.8
[M+Na-2H]- 268.97947 150.7
[M]+ 248.00425 162.3
[M]- 248.00535 162.3
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.