CID 166177

71701-31-0

Structural Information

Molecular Formula
C22H16Cl3N5O9S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O)OCCOS(=O)(=O)O
InChI
InChI=1S/C22H16Cl3N5O9S2/c23-17-20(24)27-22(25)28-21(17)26-13-3-6-15-11(9-13)10-16(40(32,33)34)18(19(15)31)30-29-12-1-4-14(5-2-12)38-7-8-39-41(35,36)37/h1-6,9-10,31H,7-8H2,(H,26,27,28)(H,32,33,34)(H,35,36,37)
InChIKey
VTXJYAUZIXCWRD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-(2-sulfooxyethoxy)phenyl]diazenyl]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

662.9455 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.95278 227.2
[M+Na]+ 685.93472 233.9
[M-H]- 661.93822 233.3
[M+NH4]+ 680.97932 226.8
[M+K]+ 701.90866 230.3
[M+H-H2O]+ 645.94276 220.8
[M+HCOO]- 707.94370 224.1
[M+CH3COO]- 721.95935 261.8
[M+Na-2H]- 683.92017 236.0
[M]+ 662.94495 239.6
[M]- 662.94605 239.6
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.