CID 3018216

3,7-dimethyloctyl isovalerate

Structural Information

Molecular Formula
C15H30O2
SMILES
CC(C)CCCC(C)CCOC(=O)CC(C)C
InChI
InChI=1S/C15H30O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h12-14H,6-11H2,1-5H3
InChIKey
SJACRECVLUMNHU-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.231856 166.1
[M+Na]+ 265.213798 169.2
[M-H]- 241.217304 165.2
[M+NH4]+ 260.258403 183.8
[M+K]+ 281.187738 168.8
[M+H-H2O]+ 225.221840 160.4
[M+HCOO]- 287.222781 183.7
[M+CH3COO]- 301.238431 200.1
[M+Na-2H]- 263.199246 163.4
[M]+ 242.22403142 170.4
[M]- 242.22512858 170.4
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