CID 106727

Butanoic acid, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-yl ester

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCC(=O)OCC(=CCCC1(C2CCC(C2)C1=C)C)C
InChI
InChI=1S/C19H30O2/c1-5-7-18(20)21-13-14(2)8-6-11-19(4)15(3)16-9-10-17(19)12-16/h8,16-17H,3,5-7,9-13H2,1-2,4H3
InChIKey
JBONJDLTGVVYHE-UHFFFAOYSA-N
Compound name
[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

290.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 178.8
[M+Na]+ 313.21380 183.5
[M-H]- 289.21730 180.4
[M+NH4]+ 308.25840 201.6
[M+K]+ 329.18774 179.3
[M+H-H2O]+ 273.22184 174.7
[M+HCOO]- 335.22278 195.5
[M+CH3COO]- 349.23843 205.0
[M+Na-2H]- 311.19925 175.4
[M]+ 290.22403 180.3
[M]- 290.22513 180.3
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.