CID 60032820

Npeo3-so4

Structural Information

Molecular Formula
C21H36O7S
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOS(=O)(=O)O
InChI
InChI=1S/C21H36O7S/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-18-16-25-14-15-26-17-19-28-29(22,23)24/h10-13H,2-9,14-19H2,1H3,(H,22,23,24)
InChIKey
GYJFYRKHKPMLJY-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.21817 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22545 204.1
[M+Na]+ 455.20739 206.3
[M-H]- 431.21089 204.1
[M+NH4]+ 450.25199 213.2
[M+K]+ 471.18133 202.8
[M+H-H2O]+ 415.21543 195.4
[M+HCOO]- 477.21637 218.1
[M+CH3COO]- 491.23202 222.3
[M+Na-2H]- 453.19284 203.9
[M]+ 432.21762 216.9
[M]- 432.21872 216.9
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

No patent data available for this compound.