CID 3518593

Methyl 1-bromocyclohexanecarboxylate

Structural Information

Molecular Formula
C8H13BrO2
SMILES
COC(=O)C1(CCCCC1)Br
InChI
InChI=1S/C8H13BrO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
RNWRVPVPLQMTAP-UHFFFAOYSA-N
Compound name
methyl 1-bromocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

220.00989 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.01717 141.0
[M+Na]+ 242.99911 150.0
[M-H]- 219.00261 146.6
[M+NH4]+ 238.04371 164.5
[M+K]+ 258.97305 140.9
[M+H-H2O]+ 203.00715 142.3
[M+HCOO]- 265.00809 158.9
[M+CH3COO]- 279.02374 182.9
[M+Na-2H]- 240.98456 147.6
[M]+ 220.00934 156.9
[M]- 220.01044 156.9
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.