CID 409587

Nsc22408

Structural Information

Molecular Formula
C16H18O12S3
SMILES
C1=CC(=CC=C1OCCOS(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCCOS(=O)(=O)O
InChI
InChI=1S/C16H18O12S3/c17-29(18,15-5-1-13(2-6-15)25-9-11-27-30(19,20)21)16-7-3-14(4-8-16)26-10-12-28-31(22,23)24/h1-8H,9-12H2,(H,19,20,21)(H,22,23,24)
InChIKey
QCCAPZIEQFSNJP-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-sulfooxyethoxy)phenyl]sulfonylphenoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.99603 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.00331 208.4
[M+Na]+ 520.98525 211.2
[M-H]- 496.98875 209.2
[M+NH4]+ 516.02985 212.1
[M+K]+ 536.95919 206.4
[M+H-H2O]+ 480.99329 200.0
[M+HCOO]- 542.99423 211.6
[M+CH3COO]- 557.00988 221.2
[M+Na-2H]- 518.97070 216.4
[M]+ 497.99548 216.8
[M]- 497.99658 216.8
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.