CID 16205868

Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester

Structural Information

Molecular Formula
C14H22O2
SMILES
CCCC(=O)OC1CC(CC=C1C)C(=C)C
InChI
InChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h7,12-13H,2,5-6,8-9H2,1,3-4H3
InChIKey
NFYWZJFDZXGDJZ-UHFFFAOYSA-N
Compound name
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 152.8
[M+Na]+ 245.15121 158.1
[M-H]- 221.15471 155.8
[M+NH4]+ 240.19581 171.5
[M+K]+ 261.12515 156.3
[M+H-H2O]+ 205.15925 147.1
[M+HCOO]- 267.16019 171.7
[M+CH3COO]- 281.17584 192.8
[M+Na-2H]- 243.13666 152.7
[M]+ 222.16144 152.7
[M]- 222.16254 152.7
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

patents stripe