CID 94825

1,1'-ethynylenedicyclohexanol

Structural Information

Molecular Formula
C14H22O2
SMILES
C1CCC(CC1)(C#CC2(CCCCC2)O)O
InChI
InChI=1S/C14H22O2/c15-13(7-3-1-4-8-13)11-12-14(16)9-5-2-6-10-14/h15-16H,1-10H2
InChIKey
YMAIXWWPLZFJLA-UHFFFAOYSA-N
Compound name
1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

222.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 157.8
[M+Na]+ 245.15121 164.3
[M-H]- 221.15471 159.3
[M+NH4]+ 240.19581 176.0
[M+K]+ 261.12515 156.7
[M+H-H2O]+ 205.15925 147.0
[M+HCOO]- 267.16019 166.7
[M+CH3COO]- 281.17584 187.8
[M+Na-2H]- 243.13666 160.3
[M]+ 222.16144 143.5
[M]- 222.16254 143.5
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