CID 3086398

Plinyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
C[C@@H]1[C@@H](CC[C@]1(C)OC(=O)C)C(=C)C
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1
InChIKey
NKWCOKZUKIEZAR-USWWRNFRSA-N
Compound name
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

292
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 144.8
[M+Na]+ 219.135548 151.7
[M-H]- 195.139054 148.4
[M+NH4]+ 214.180153 168.3
[M+K]+ 235.109488 150.6
[M+H-H2O]+ 179.143590 141.1
[M+HCOO]- 241.144531 165.0
[M+CH3COO]- 255.160181 186.4
[M+Na-2H]- 217.120996 144.9
[M]+ 196.14578142 144.8
[M]- 196.14687858 144.8
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.