CID 98056

3,3,5-trimethylcyclohexyl acrylate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C=C
InChI
InChI=1S/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3
InChIKey
ZMTBGVBNTHTBEC-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3045
Patents

196.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 144.0
[M+Na]+ 219.135548 150.3
[M-H]- 195.139054 147.3
[M+NH4]+ 214.180153 165.8
[M+K]+ 235.109488 149.0
[M+H-H2O]+ 179.143590 139.6
[M+HCOO]- 241.144531 163.2
[M+CH3COO]- 255.160181 185.8
[M+Na-2H]- 217.120996 146.5
[M]+ 196.14578142 142.7
[M]- 196.14687858 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe