CID 169349

Ammonium 2-(4-nonylphenoxy)ethyl sulfate

Structural Information

Molecular Formula
C17H28O5S
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)O
InChI
InChI=1S/C17H28O5S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20/h10-13H,2-9,14-15H2,1H3,(H,18,19,20)
InChIKey
LYXIQGSHERAWKV-UHFFFAOYSA-N
Compound name
2-(4-nonylphenoxy)ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

342
Patents

344.16574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.173016 181.9
[M+Na]+ 367.154958 186.5
[M-H]- 343.158464 182.9
[M+NH4]+ 362.199563 194.9
[M+K]+ 383.128898 182.6
[M+H-H2O]+ 327.163000 174.5
[M+HCOO]- 389.163941 196.9
[M+CH3COO]- 403.179591 206.5
[M+Na-2H]- 365.140406 182.9
[M]+ 344.16519142 190.5
[M]- 344.16628858 190.5
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