CID 345857

2-(4-(tert-pentyl)phenoxy)ethyl laurate

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)CC
InChI
InChI=1S/C25H42O3/c1-5-7-8-9-10-11-12-13-14-15-24(26)28-21-20-27-23-18-16-22(17-19-23)25(3,4)6-2/h16-19H,5-15,20-21H2,1-4H3
InChIKey
OVRWBUJGIGBNKC-UHFFFAOYSA-N
Compound name
2-[4-(2-methylbutan-2-yl)phenoxy]ethyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3134 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.320676 205.8
[M+Na]+ 413.302618 207.7
[M-H]- 389.306124 207.1
[M+NH4]+ 408.347223 217.5
[M+K]+ 429.276558 203.8
[M+H-H2O]+ 373.310660 197.6
[M+HCOO]- 435.311601 223.3
[M+CH3COO]- 449.327251 226.0
[M+Na-2H]- 411.288066 204.3
[M]+ 390.31285142 214.4
[M]- 390.31394858 214.4
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.