CID 22169183

Isooctyl laurate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3/h19H,4-18H2,1-3H3
InChIKey
UNOGLHIYPXTOGD-UHFFFAOYSA-N
Compound name
6-methylheptyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

292
Patents

312.30283 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 185.6
[M+Na]+ 335.29205 192.8
[M+NH4]+ 330.33665 191.0
[M+K]+ 351.26599 185.1
[M-H]- 311.29555 184.0
[M+Na-2H]- 333.27750 185.3
[M]+ 312.30228 185.8
[M]- 312.30338 185.8
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

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