CID 91997189

2-propenoic acid, 3-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)cyclohexyl ester

Structural Information

Molecular Formula
C19H30O2
SMILES
CC1C2CC(C1(C)C)CC2C3CCCC(C3)OC(=O)C=C
InChI
InChI=1S/C19H30O2/c1-5-18(20)21-15-8-6-7-13(9-15)17-11-14-10-16(17)12(2)19(14,3)4/h5,12-17H,1,6-11H2,2-4H3
InChIKey
CDBRNGRSVNBVLJ-UHFFFAOYSA-N
Compound name
[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

290.22458 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 175.1
[M+Na]+ 313.21380 179.9
[M-H]- 289.21730 180.1
[M+NH4]+ 308.25840 198.0
[M+K]+ 329.18774 175.6
[M+H-H2O]+ 273.22184 170.6
[M+HCOO]- 335.22278 189.8
[M+CH3COO]- 349.23843 204.8
[M+Na-2H]- 311.19925 170.8
[M]+ 290.22403 172.0
[M]- 290.22513 172.0
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