CID 44148418

72379-61-4

Structural Information

Molecular Formula
C24H16Cl3N7O13S4
SMILES
CC1=NN(C(=O)C1N=NC2=CC3=C(C=C(C=C3S(=O)(=O)O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)C(=C2)S(=O)(=O)O)C5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H16Cl3N7O13S4/c1-9-20(23(35)34(33-9)15-8-12(48(36,37)38)2-3-16(15)49(39,40)41)32-31-11-5-14-13(18(7-11)51(45,46)47)4-10(6-17(14)50(42,43)44)28-22-19(25)21(26)29-24(27)30-22/h2-8,20H,1H3,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
XKPMSUUTDBUCFU-UHFFFAOYSA-N
Compound name
3-[[1-(2,5-disulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.8754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.88268 206.0
[M+Na]+ 865.86462 220.5
[M-H]- 841.86812 206.3
[M+NH4]+ 860.90922 211.8
[M+K]+ 881.83856 205.3
[M+H-H2O]+ 825.87266 195.7
[M+HCOO]- 887.87360 214.0
[M+CH3COO]- 901.88925 218.0
[M+Na-2H]- 863.85007 219.6
[M]+ 842.87485 236.4
[M]- 842.87595 236.4
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.