CID 3015541

31162-45-5

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=C(C(CC(C1)O)(C)C)C#CC(C)O
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
InChIKey
PJYBCOAMCYWPHQ-UHFFFAOYSA-N
Compound name
4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

208.14633 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 148.6
[M+Na]+ 231.135548 158.3
[M-H]- 207.139054 149.1
[M+NH4]+ 226.180153 167.0
[M+K]+ 247.109488 153.6
[M+H-H2O]+ 191.143590 139.2
[M+HCOO]- 253.144531 160.8
[M+CH3COO]- 267.160181 191.8
[M+Na-2H]- 229.120996 149.6
[M]+ 208.14578142 141.5
[M]- 208.14687858 141.5
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