CID 172088

68003-22-5

Structural Information

Molecular Formula
C26H46O5S
SMILES
CCCCCCCCCC1=CC(=C(C=C1)OCCOS(=O)(=O)O)CCCCCCCCC
InChI
InChI=1S/C26H46O5S/c1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29)
InChIKey
UONWKMVPZPGCMB-UHFFFAOYSA-N
Compound name
2-[2,4-di(nonyl)phenoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

470.3066 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.31388 219.7
[M+Na]+ 493.29582 221.1
[M-H]- 469.29932 219.2
[M+NH4]+ 488.34042 227.8
[M+K]+ 509.26976 215.3
[M+H-H2O]+ 453.30386 210.8
[M+HCOO]- 515.30480 231.6
[M+CH3COO]- 529.32045 234.1
[M+Na-2H]- 491.28127 215.9
[M]+ 470.30605 231.9
[M]- 470.30715 231.9
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