CID 7336

Carvyl propionate

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC(=O)OC1CC(CC=C1C)C(=C)C
InChI
InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
InChIKey
DFVXNZOMAOGTBL-UHFFFAOYSA-N
Compound name
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

318
Patents

208.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 148.1
[M+Na]+ 231.13555 153.8
[M-H]- 207.13905 151.3
[M+NH4]+ 226.18015 167.3
[M+K]+ 247.10949 152.2
[M+H-H2O]+ 191.14359 142.6
[M+HCOO]- 253.14453 167.4
[M+CH3COO]- 267.16018 189.8
[M+Na-2H]- 229.12100 148.5
[M]+ 208.14578 147.6
[M]- 208.14688 147.6
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