CID 16205975

2-(2-hydroxypropoxy)-1-methylethyl laurate

Structural Information

Molecular Formula
C18H36O4
SMILES
CCCCCCCCCCCC(=O)OC(C)COCC(C)O
InChI
InChI=1S/C18H36O4/c1-4-5-6-7-8-9-10-11-12-13-18(20)22-17(3)15-21-14-16(2)19/h16-17,19H,4-15H2,1-3H3
InChIKey
SPKKNBYAYDORNI-UHFFFAOYSA-N
Compound name
1-(2-hydroxypropoxy)propan-2-yl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.26135 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.268626 186.2
[M+Na]+ 339.250568 187.6
[M-H]- 315.254074 183.0
[M+NH4]+ 334.295173 200.0
[M+K]+ 355.224508 186.1
[M+H-H2O]+ 299.258610 179.4
[M+HCOO]- 361.259551 202.7
[M+CH3COO]- 375.275201 209.2
[M+Na-2H]- 337.236016 182.6
[M]+ 316.26080142 193.2
[M]- 316.26189858 193.2
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.