CID 73557011

1-pentalenol, octahydro-3a,6a-dimethyl-, acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)OC1CCC2(C1(CCC2)C)C
InChI
InChI=1S/C12H20O2/c1-9(13)14-10-5-8-11(2)6-4-7-12(10,11)3/h10H,4-8H2,1-3H3
InChIKey
BHYNNKGORVTDNQ-UHFFFAOYSA-N
Compound name
(3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 147.5
[M+Na]+ 219.13555 154.7
[M-H]- 195.13905 151.8
[M+NH4]+ 214.18015 175.4
[M+K]+ 235.10949 153.0
[M+H-H2O]+ 179.14359 144.3
[M+HCOO]- 241.14453 167.6
[M+CH3COO]- 255.16018 183.1
[M+Na-2H]- 217.12100 150.0
[M]+ 196.14578 146.8
[M]- 196.14688 146.8
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

No patent data available for this compound.