CID 121765

Ethyl 3-bromo-2-oxocyclohexanecarboxylate

Structural Information

Molecular Formula
C9H13BrO3
SMILES
CCOC(=O)C1CCCC(C1=O)Br
InChI
InChI=1S/C9H13BrO3/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-7H,2-5H2,1H3
InChIKey
VKCMWLOBUILIOQ-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

248.0048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.01208 146.1
[M+Na]+ 270.99402 155.7
[M-H]- 246.99752 151.8
[M+NH4]+ 266.03862 167.0
[M+K]+ 286.96796 146.0
[M+H-H2O]+ 231.00206 146.4
[M+HCOO]- 293.00300 164.0
[M+CH3COO]- 307.01865 189.3
[M+Na-2H]- 268.97947 149.9
[M]+ 248.00425 163.3
[M]- 248.00535 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe