CID 345857

Dodecanoic acid, 2-(4-(1,1-dimethylpropyl)phenoxy)ethyl ester

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]+ 391.32068 205.8
[M+Na]+ 413.30262 207.7
[M-H]- 389.30612 207.1
[M+NH4]+ 408.34722 217.5
[M+K]+ 429.27656 203.8
[M+H-H2O]+ 373.31066 197.6
[M+HCOO]- 435.31160 223.3
[M+CH3COO]- 449.32725 226.0
[M+Na-2H]- 411.28807 204.3
[M]+ 390.31285 214.4
[M]- 390.31395 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.