CID 3019880

Alpha,alpha,4-trimethyl-3-(1-methylvinyl)-4-vinylcyclohexylmethyl acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(C)C(=O)OCC1CCC(C(C1)C(=C)C)(C)C=C
InChI
InChI=1S/C17H28O2/c1-7-17(6)9-8-14(10-15(17)12(2)3)11-19-16(18)13(4)5/h7,13-15H,1-2,8-11H2,3-6H3
InChIKey
LYEIFZKPMGPSDV-UHFFFAOYSA-N
Compound name
(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

264.20892 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 164.2
[M+Na]+ 287.19814 168.2
[M-H]- 263.20164 166.7
[M+NH4]+ 282.24274 183.0
[M+K]+ 303.17208 166.1
[M+H-H2O]+ 247.20618 159.5
[M+HCOO]- 309.20712 179.9
[M+CH3COO]- 323.22277 201.8
[M+Na-2H]- 285.18359 161.8
[M]+ 264.20837 162.7
[M]- 264.20947 162.7
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.