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
3
Annotation Hits

0
References

507
Patents

344.16574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17302 181.9
[M+Na]+ 367.15496 186.5
[M-H]- 343.15846 182.9
[M+NH4]+ 362.19956 194.9
[M+K]+ 383.12890 182.6
[M+H-H2O]+ 327.16300 174.5
[M+HCOO]- 389.16394 196.9
[M+CH3COO]- 403.17959 206.5
[M+Na-2H]- 365.14041 182.9
[M]+ 344.16519 190.5
[M]- 344.16629 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