CID 3024107

94237-14-6

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCC(C)OCC(C)O
InChI
InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-20-12-14-21(15-13-20)24-17-19(3)23-16-18(2)22/h12-15,18-19,22H,4-11,16-17H2,1-3H3
InChIKey
OSSSJNFUQDBTJO-UHFFFAOYSA-N
Compound name
1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.26645 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 189.8
[M+Na]+ 359.25567 191.8
[M-H]- 335.25917 190.1
[M+NH4]+ 354.30027 202.8
[M+K]+ 375.22961 188.7
[M+H-H2O]+ 319.26371 181.9
[M+HCOO]- 381.26465 207.4
[M+CH3COO]- 395.28030 213.4
[M+Na-2H]- 357.24112 187.7
[M]+ 336.26590 195.6
[M]- 336.26700 195.6
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.