CID 109784

68214-67-5

Structural Information

Molecular Formula
C22H16Cl3N5O7S2
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)C)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C22H16Cl3N5O7S2/c1-9-6-15(38(32,33)34)10(2)5-14(9)29-30-18-16(39(35,36)37)8-11-7-12(3-4-13(11)19(18)31)26-21-17(23)20(24)27-22(25)28-21/h3-8,31H,1-2H3,(H,26,27,28)(H,32,33,34)(H,35,36,37)
InChIKey
GNQYUNYRYFOIDM-UHFFFAOYSA-N
Compound name
3-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-4-hydroxy-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.9557 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.96298 229.3
[M+Na]+ 653.94492 238.2
[M-H]- 629.94842 235.8
[M+NH4]+ 648.98952 230.7
[M+K]+ 669.91886 232.9
[M+H-H2O]+ 613.95296 223.2
[M+HCOO]- 675.95390 225.3
[M+CH3COO]- 689.96955 260.2
[M+Na-2H]- 651.93037 234.9
[M]+ 630.95515 239.9
[M]- 630.95625 239.9
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.