CID 5365982

Neryl propionate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChIKey
BYCHQEILESTMQU-XFXZXTDPSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

1523
Patents

210.16199 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 153.6
[M+Na]+ 233.151208 158.4
[M-H]- 209.154714 153.1
[M+NH4]+ 228.195813 172.6
[M+K]+ 249.125148 156.9
[M+H-H2O]+ 193.159250 148.4
[M+HCOO]- 255.160191 173.3
[M+CH3COO]- 269.175841 190.1
[M+Na-2H]- 231.136656 153.3
[M]+ 210.16144142 156.2
[M]- 210.16253858 156.2
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