CID 11971249

Einecs 301-738-9

Structural Information

Molecular Formula
C25H20ClN9O13S4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C25H20ClN9O13S4/c1-12-21(22(36)35(34-12)14-3-5-15(6-4-14)49(37,38)39)33-32-18-10-13(2-8-20(18)52(46,47)48)27-24-29-23(26)30-25(31-24)28-17-11-16(50(40,41)42)7-9-19(17)51(43,44)45/h2-11,21H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,28,29,30,31)
InChIKey
HGDYRGWPKGDJCK-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.9752 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.98248 233.0
[M+Na]+ 839.96442 246.9
[M-H]- 815.96792 231.6
[M+NH4]+ 835.00902 237.9
[M+K]+ 855.93836 231.1
[M+H-H2O]+ 799.97246 219.1
[M+HCOO]- 861.97340 239.4
[M+CH3COO]- 875.98905 242.9
[M+Na-2H]- 837.94987 242.6
[M]+ 816.97465 265.4
[M]- 816.97575 265.4
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.