CID 14234

Isovaleric acid (4,7-dimethyl-1,6-octadien-3-yl) ester

Structural Information

Molecular Formula
C15H26O2
SMILES
CC(C)CC(=O)OC(C=C)C(C)CC=C(C)C
InChI
InChI=1S/C15H26O2/c1-7-14(13(6)9-8-11(2)3)17-15(16)10-12(4)5/h7-8,12-14H,1,9-10H2,2-6H3
InChIKey
HEFIQLWSSMNWLQ-UHFFFAOYSA-N
Compound name
4,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

238.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 162.0
[M+Na]+ 261.182498 165.6
[M-H]- 237.186004 161.3
[M+NH4]+ 256.227103 179.7
[M+K]+ 277.156438 164.5
[M+H-H2O]+ 221.190540 156.7
[M+HCOO]- 283.191481 179.1
[M+CH3COO]- 297.207131 198.5
[M+Na-2H]- 259.167946 158.3
[M]+ 238.19273142 164.2
[M]- 238.19382858 164.2
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