CID 3018230

2,2,4-trimethylpentyl laurate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCCC(=O)OCC(C)(C)CC(C)C
InChI
InChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3
InChIKey
AOVJXHIIJRHNOT-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.30283 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.310106 188.0
[M+Na]+ 335.292048 189.9
[M-H]- 311.295554 186.3
[M+NH4]+ 330.336653 203.1
[M+K]+ 351.265988 187.7
[M+H-H2O]+ 295.300090 181.8
[M+HCOO]- 357.301031 204.4
[M+CH3COO]- 371.316681 213.6
[M+Na-2H]- 333.277496 186.0
[M]+ 312.30228142 195.1
[M]- 312.30337858 195.1
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.