CID 219209

Nsc199

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(C)(C#CC1(CCCCC1C)O)O
InChI
InChI=1S/C13H22O2/c1-4-12(3,14)9-10-13(15)8-6-5-7-11(13)2/h11,14-15H,4-8H2,1-3H3
InChIKey
DDJQGIZOJAHBEF-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-3-methylpent-1-ynyl)-2-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 153.6
[M+Na]+ 233.151208 161.3
[M-H]- 209.154714 153.4
[M+NH4]+ 228.195813 171.4
[M+K]+ 249.125148 156.5
[M+H-H2O]+ 193.159250 144.1
[M+HCOO]- 255.160191 163.9
[M+CH3COO]- 269.175841 189.5
[M+Na-2H]- 231.136656 156.4
[M]+ 210.16144142 144.7
[M]- 210.16253858 144.7
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