CID 70310810

Methyl 4-bromocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C8H13BrO2
SMILES
COC(=O)C1CCC(CC1)Br
InChI
InChI=1S/C8H13BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7H,2-5H2,1H3
InChIKey
OFRSHQMUOVAUDD-UHFFFAOYSA-N
Compound name
methyl 4-bromocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

220.00989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.01717 141.8
[M+Na]+ 242.99911 150.8
[M-H]- 219.00261 147.4
[M+NH4]+ 238.04371 163.7
[M+K]+ 258.97305 141.4
[M+H-H2O]+ 203.00715 142.3
[M+HCOO]- 265.00809 159.6
[M+CH3COO]- 279.02374 184.3
[M+Na-2H]- 240.98456 146.6
[M]+ 220.00934 157.5
[M]- 220.01044 157.5
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