CID 81606

Cyclopentanol, 1,1'-(1,3-butadiyne-1,4-diyl)bis-

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

C1CCC(C1)(C#CC#CC2(CCCC2)O)O

InChI

InChI=1S/C14H18O2/c15-13(7-1-2-8-13)11-5-6-12-14(16)9-3-4-10-14/h15-16H,1-4,7-10H2

InChIKey

UOUCEWJFYFFIKW-UHFFFAOYSA-N

Compound name

1-[4-(1-hydroxycyclopentyl)buta-1,3-diynyl]cyclopentan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 218.13068 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.13796	166.9
[M+Na]+	241.11990	177.8
[M-H]-	217.12340	169.3
[M+NH4]+	236.16450	182.9
[M+K]+	257.09384	166.9
[M+H-H2O]+	201.12794	153.8
[M+HCOO]-	263.12888	173.4
[M+CH3COO]-	277.14453	173.3
[M+Na-2H]-	239.10535	165.6
[M]+	218.13013	154.7
[M]-	218.13123	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe