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 146.7
[M+Na]+ 270.99402 147.5
[M+NH4]+ 266.03862 151.9
[M+K]+ 286.96796 147.0
[M-H]- 246.99752 146.0
[M+Na-2H]- 268.97947 148.9
[M]+ 248.00425 145.3
[M]- 248.00535 145.3
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.