CID 15219964

173659-60-4

Structural Information

Molecular Formula
C24H18Cl2N10O6S2
SMILES
C1=CC(=CC(=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)O)Cl)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)O)Cl
InChI
InChI=1S/C24H18Cl2N10O6S2/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKey
XQRBBARMMCKAFB-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.02295 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.03023 226.4
[M+Na]+ 699.01217 233.1
[M-H]- 675.01567 232.6
[M+NH4]+ 694.05677 217.8
[M+K]+ 714.98611 224.4
[M+H-H2O]+ 659.02021 216.7
[M+HCOO]- 721.02115 224.5
[M+CH3COO]- 735.03680 229.2
[M+Na-2H]- 696.99762 238.5
[M]+ 676.02240 230.5
[M]- 676.02350 230.5
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.