CID 174936

72152-47-7

Structural Information

Molecular Formula
C20H14Cl3N7O11S3
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)N=NC3=CC(=CC(=C3O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C20H14Cl3N7O11S3/c1-7-15(19(32)30(29-7)12-6-8(42(33,34)35)2-3-13(12)44(39,40)41)28-27-11-5-9(43(36,37)38)4-10(16(11)31)24-18-14(21)17(22)25-20(23)26-18/h2-6,29,31H,1H3,(H,24,25,26)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
OWGWVNCNDVXRNO-UHFFFAOYSA-N
Compound name
2-[4-[[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.8979 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.90518 186.2
[M+Na]+ 751.88712 193.5
[M+NH4]+ 746.93172 190.4
[M+K]+ 767.86106 194.4
[M-H]- 727.89062 184.5
[M+Na-2H]- 749.87257 207.2
[M]+ 728.89735 188.1
[M]- 728.89845 188.1
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.