CID 219205

1,1'-ethyne-1,2-diyldicyclopentanol

Structural Information

Molecular Formula
C12H18O2
SMILES
C1CCC(C1)(C#CC2(CCCC2)O)O
InChI
InChI=1S/C12H18O2/c13-11(5-1-2-6-11)9-10-12(14)7-3-4-8-12/h13-14H,1-8H2
InChIKey
NHFDQQFYSLEYAF-UHFFFAOYSA-N
Compound name
1-[2-(1-hydroxycyclopentyl)ethynyl]cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

194.13068 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 151.1
[M+Na]+ 217.11990 160.1
[M-H]- 193.12340 153.3
[M+NH4]+ 212.16450 173.6
[M+K]+ 233.09384 152.3
[M+H-H2O]+ 177.12794 140.9
[M+HCOO]- 239.12888 164.4
[M+CH3COO]- 253.14453 182.1
[M+Na-2H]- 215.10535 152.3
[M]+ 194.13013 140.0
[M]- 194.13123 140.0
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

No patent data available for this compound.