CID 3024705

1,1,5-trimethylheptyl valerate

Structural Information

Molecular Formula
C15H30O2
SMILES
CCCCC(=O)OC(C)(C)CCCC(C)CC
InChI
InChI=1S/C15H30O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h13H,6-12H2,1-5H3
InChIKey
KAEMAFWFBDAUAP-UHFFFAOYSA-N
Compound name
2,6-dimethyloctan-2-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.22458 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.231856 164.9
[M+Na]+ 265.213798 168.8
[M-H]- 241.217304 164.1
[M+NH4]+ 260.258403 182.8
[M+K]+ 281.187738 168.0
[M+H-H2O]+ 225.221840 159.6
[M+HCOO]- 287.222781 183.0
[M+CH3COO]- 301.238431 198.7
[M+Na-2H]- 263.199246 165.5
[M]+ 242.22403142 170.0
[M]- 242.22512858 170.0
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

No patent data available for this compound.