CID 110143

68399-91-7

Structural Information

Molecular Formula
C18H23N3O10S3
SMILES
CCN(CCOS(=O)(=O)O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C18H23N3O10S3/c1-2-21(11-12-30-33(24,25)26)17-7-3-15(4-8-17)19-20-16-5-9-18(10-6-16)32(22,23)14-13-31-34(27,28)29/h3-10H,2,11-14H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
NNAHWLLKHBOWPL-UHFFFAOYSA-N
Compound name
2-[4-[[4-[ethyl(2-sulfooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.05457 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.06185 219.4
[M+Na]+ 560.04379 220.6
[M-H]- 536.04729 223.2
[M+NH4]+ 555.08839 222.5
[M+K]+ 576.01773 215.9
[M+H-H2O]+ 520.05183 209.2
[M+HCOO]- 582.05277 227.0
[M+CH3COO]- 596.06842 242.9
[M+Na-2H]- 558.02924 229.0
[M]+ 537.05402 227.0
[M]- 537.05512 227.0
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.