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
1
Annotation Hits

0
References

10
Patents

208.14633 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 148.6
[M+Na]+ 231.13555 158.3
[M-H]- 207.13905 149.1
[M+NH4]+ 226.18015 167.0
[M+K]+ 247.10949 153.6
[M+H-H2O]+ 191.14359 139.2
[M+HCOO]- 253.14453 160.8
[M+CH3COO]- 267.16018 191.8
[M+Na-2H]- 229.12100 149.6
[M]+ 208.14578 141.5
[M]- 208.14688 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