CID 161347

Dtxsid001340453

Structural Information

Molecular Formula
C21H20N4O6S
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)O)N=NC3=CC=C(C=C3)OCCOS(=O)(=O)O
InChI
InChI=1S/C21H20N4O6S/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29/h2-11,14,26H,12-13H2,1H3,(H,27,28,29)
InChIKey
UMHKKJXQNFBYPT-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.11035 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.11763 203.6
[M+Na]+ 479.09957 209.3
[M-H]- 455.10307 215.8
[M+NH4]+ 474.14417 211.9
[M+K]+ 495.07351 206.3
[M+H-H2O]+ 439.10761 191.9
[M+HCOO]- 501.10855 228.6
[M+CH3COO]- 515.12420 241.5
[M+Na-2H]- 477.08502 210.5
[M]+ 456.10980 211.4
[M]- 456.11090 211.4
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.