CID 6429039

Neryl isovalerate

Structural Information

Molecular Formula
C15H26O2
SMILES
CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-
InChIKey
SOUKTGNMIRUIQN-ZROIWOOFSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

662
Patents

238.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 162.7
[M+Na]+ 261.182498 166.5
[M-H]- 237.186004 161.9
[M+NH4]+ 256.227103 180.5
[M+K]+ 277.156438 165.0
[M+H-H2O]+ 221.190540 157.2
[M+HCOO]- 283.191481 180.8
[M+CH3COO]- 297.207131 196.9
[M+Na-2H]- 259.167946 160.1
[M]+ 238.19273142 165.4
[M]- 238.19382858 165.4
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