CID 110144

Einecs 287-719-5

Structural Information

Molecular Formula
C18H22ClN3O14S4
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)Cl)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C18H22ClN3O14S4/c19-17-13-15(22(7-9-34-38(25,26)27)8-10-35-39(28,29)30)3-6-18(17)21-20-14-1-4-16(5-2-14)37(23,24)12-11-36-40(31,32)33/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
FTENRQAJNISAOG-UHFFFAOYSA-N
Compound name
2-[4-[[4-[bis(2-sulfooxyethyl)amino]-2-chlorophenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

666.9673 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.97458 234.3
[M+Na]+ 689.95652 234.8
[M+NH4]+ 685.00112 232.2
[M+K]+ 705.93046 230.9
[M-H]- 665.96002 229.8
[M+Na-2H]- 687.94197 235.7
[M]+ 666.96675 234.1
[M]- 666.96785 234.1
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