CID 448876

Octoxynol-3

Structural Information

Molecular Formula
C20H34O4
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCO
InChI
InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3
InChIKey
OLOHNJXENGJYTB-UHFFFAOYSA-N
Compound name
2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

338.2457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 187.4
[M+Na]+ 361.23492 191.2
[M-H]- 337.23842 188.4
[M+NH4]+ 356.27952 200.7
[M+K]+ 377.20886 189.0
[M+H-H2O]+ 321.24296 180.6
[M+HCOO]- 383.24390 204.4
[M+CH3COO]- 397.25955 211.2
[M+Na-2H]- 359.22037 190.4
[M]+ 338.24515 194.5
[M]- 338.24625 194.5
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