CID 130142141

Tricycloekasantalol

Structural Information

Molecular Formula
C12H20O
SMILES
CC1(C2CC3C1(C3C2)C)CCCO
InChI
InChI=1S/C12H20O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h8-10,13H,3-7H2,1-2H3
InChIKey
PICWCIWTSQRPHV-UHFFFAOYSA-N
Compound name
3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.15141 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 140.9
[M+Na]+ 203.140628 151.1
[M-H]- 179.144134 142.3
[M+NH4]+ 198.185233 168.4
[M+K]+ 219.114568 146.1
[M+H-H2O]+ 163.148670 139.2
[M+HCOO]- 225.149611 155.9
[M+CH3COO]- 239.165261 153.8
[M+Na-2H]- 201.126076 147.0
[M]+ 180.15086142 149.7
[M]- 180.15195858 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe