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

31
Patents

166.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.10666 135.2
[M+Na]+ 189.08860 143.3
[M-H]- 165.09210 137.1
[M+NH4]+ 184.13320 153.6
[M+K]+ 205.06254 140.3
[M+H-H2O]+ 149.09664 124.2
[M+HCOO]- 211.09758 149.7
[M+CH3COO]- 225.11323 186.7
[M+Na-2H]- 187.07405 137.8
[M]+ 166.09883 127.5
[M]- 166.09993 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