CID 110929

3-(4-methylcyclohex-3-enyl)but-3-enyl acetate

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CCC(CC1)C(=C)CCOC(=O)C
InChI
InChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,13H,2,5-9H2,1,3H3
InChIKey
IVIORUOCIAMOLJ-UHFFFAOYSA-N
Compound name
3-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

63
Patents

208.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 149.4
[M+Na]+ 231.135548 154.1
[M-H]- 207.139054 152.1
[M+NH4]+ 226.180153 168.2
[M+K]+ 247.109488 152.5
[M+H-H2O]+ 191.143590 143.5
[M+HCOO]- 253.144531 168.6
[M+CH3COO]- 267.160181 188.6
[M+Na-2H]- 229.120996 150.4
[M]+ 208.14578142 148.4
[M]- 208.14687858 148.4
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