CID 174936

Dtxsid401341372

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 197.3
[M+Na]+ 751.88712 210.5
[M-H]- 727.89062 195.8
[M+NH4]+ 746.93172 202.1
[M+K]+ 767.86106 196.6
[M+H-H2O]+ 711.89516 185.0
[M+HCOO]- 773.89610 204.5
[M+CH3COO]- 787.91175 266.7
[M+Na-2H]- 749.87257 210.4
[M]+ 728.89735 224.3
[M]- 728.89845 224.3
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.