CID 56936026

14-methylpentadecyl isobutyrate

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCCCCCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C20H40O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18-19H,5-17H2,1-4H3
InChIKey
BVVWZECHBKYTML-UHFFFAOYSA-N
Compound name
14-methylpentadecyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

312.30283 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.3
[M+Na]+ 335.29205 190.5
[M-H]- 311.29555 187.3
[M+NH4]+ 330.33665 204.2
[M+K]+ 351.26599 188.3
[M+H-H2O]+ 295.30009 182.5
[M+HCOO]- 357.30103 206.2
[M+CH3COO]- 371.31668 214.0
[M+Na-2H]- 333.27750 185.1
[M]+ 312.30228 196.1
[M]- 312.30338 196.1
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