CID 3017489

2,2-bis(hydroxymethyl)butyl laurate

Structural Information

Molecular Formula
C18H36O4
SMILES
CCCCCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C18H36O4/c1-3-5-6-7-8-9-10-11-12-13-17(21)22-16-18(4-2,14-19)15-20/h19-20H,3-16H2,1-2H3
InChIKey
IULPAYQOTQCFSH-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

316.26135 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.268626 185.4
[M+Na]+ 339.250568 187.1
[M-H]- 315.254074 180.9
[M+NH4]+ 334.295173 198.7
[M+K]+ 355.224508 184.3
[M+H-H2O]+ 299.258610 179.3
[M+HCOO]- 361.259551 200.8
[M+CH3COO]- 375.275201 205.5
[M+Na-2H]- 337.236016 184.7
[M]+ 316.26080142 191.3
[M]- 316.26189858 191.3
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

patents stripe