CID 10198702

Isodecyl neopentanoate

Structural Information

Molecular Formula
C15H30O2
SMILES
CC(C)CCCCCCCOC(=O)C(C)(C)C
InChI
InChI=1S/C15H30O2/c1-13(2)11-9-7-6-8-10-12-17-14(16)15(3,4)5/h13H,6-12H2,1-5H3
InChIKey
KGKQNDQDVZQTAG-UHFFFAOYSA-N
Compound name
8-methylnonyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8790
Patents

242.22458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.231856 165.0
[M+Na]+ 265.213798 169.1
[M-H]- 241.217304 164.4
[M+NH4]+ 260.258403 183.1
[M+K]+ 281.187738 168.2
[M+H-H2O]+ 225.221840 159.9
[M+HCOO]- 287.222781 183.2
[M+CH3COO]- 301.238431 198.0
[M+Na-2H]- 263.199246 165.7
[M]+ 242.22403142 170.1
[M]- 242.22512858 170.1
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