CID 136075852

72659-67-7

Structural Information

Molecular Formula
C22H18ClN5O12S4
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C22H18ClN5O12S4/c1-10-18(23)21(26-22(24-10)41(2,30)31)25-13-7-8-14(42(32,33)34)11-9-16(44(38,39)40)19(20(29)17(11)13)28-27-12-5-3-4-6-15(12)43(35,36)37/h3-9,29H,1-2H3,(H,24,25,26)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
YORVFZMLFCCGHW-UHFFFAOYSA-N
Compound name
4-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.95233 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.95961 217.1
[M+Na]+ 729.94155 231.0
[M-H]- 705.94505 217.8
[M+NH4]+ 724.98615 222.8
[M+K]+ 745.91549 214.8
[M+H-H2O]+ 689.94959 205.7
[M+HCOO]- 751.95053 224.9
[M+CH3COO]- 765.96618 266.8
[M+Na-2H]- 727.92700 234.6
[M]+ 706.95178 249.3
[M]- 706.95288 249.3
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.