CID 54377208

1-ethynyl-4-methoxycyclohexane

Structural Information

Molecular Formula
C9H14O
SMILES
COC1CCC(CC1)C#C
InChI
InChI=1S/C9H14O/c1-3-8-4-6-9(10-2)7-5-8/h1,8-9H,4-7H2,2H3
InChIKey
VDHSSMNBUIALIZ-UHFFFAOYSA-N
Compound name
1-ethynyl-4-methoxycyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

138.10446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 127.6
[M+Na]+ 161.093678 136.1
[M-H]- 137.097184 129.7
[M+NH4]+ 156.138283 147.2
[M+K]+ 177.067618 133.0
[M+H-H2O]+ 121.101720 116.8
[M+HCOO]- 183.102661 143.0
[M+CH3COO]- 197.118311 182.9
[M+Na-2H]- 159.079126 132.0
[M]+ 138.10391142 119.7
[M]- 138.10500858 119.7
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