CID 166792

13305-94-7

Structural Information

Molecular Formula
C23H18ClN9O10S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)O)C4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C23H18ClN9O10S3/c1-10-19(31-30-15-7-11(5-6-17(15)45(38,39)40)26-23-28-21(24)27-22(25)29-23)20(34)33(32-10)12-8-14-13(18(9-12)46(41,42)43)3-2-4-16(14)44(35,36)37/h2-9,19H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,25,26,27,28,29)
InChIKey
VGSVKLSLOALZLO-UHFFFAOYSA-N
Compound name
3-[4-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.00275 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.01003 224.7
[M+Na]+ 733.99197 237.2
[M-H]- 709.99547 220.8
[M+NH4]+ 729.03657 228.7
[M+K]+ 749.96591 223.1
[M+H-H2O]+ 694.00001 209.8
[M+HCOO]- 756.00095 230.4
[M+CH3COO]- 770.01660 234.2
[M+Na-2H]- 731.97742 233.5
[M]+ 711.00220 255.1
[M]- 711.00330 255.1
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

No patent data available for this compound.