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

79
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

literature stripe

Patent stripe

patents stripe