CID 87166720

Methyl 4-ethynylcyclohexane-1-carboxylate

Structural Information

Molecular Formula
C10H14O2
SMILES
COC(=O)C1CCC(CC1)C#C
InChI
InChI=1S/C10H14O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,8-9H,4-7H2,2H3
InChIKey
YSLFRGJPOUEGCG-UHFFFAOYSA-N
Compound name
methyl 4-ethynylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

166.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.106656 135.2
[M+Na]+ 189.088598 143.3
[M-H]- 165.092104 137.1
[M+NH4]+ 184.133203 153.6
[M+K]+ 205.062538 140.3
[M+H-H2O]+ 149.096640 124.2
[M+HCOO]- 211.097581 149.7
[M+CH3COO]- 225.113231 186.7
[M+Na-2H]- 187.074046 137.8
[M]+ 166.09883142 127.5
[M]- 166.09992858 127.5
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