CID 136075854

72894-30-5

Structural Information

Molecular Formula
C22H18ClN5O9S3
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4)S(=O)(=O)O)Cl
InChI
InChI=1S/C22H18ClN5O9S3/c1-11-18(23)21(26-22(24-11)38(2,30)31)25-15-10-14(39(32,33)34)8-12-9-16(40(35,36)37)19(20(29)17(12)15)28-27-13-6-4-3-5-7-13/h3-10,29H,1-2H3,(H,24,25,26)(H,32,33,34)(H,35,36,37)
InChIKey
WEZXKJPHAPOGCJ-UHFFFAOYSA-N
Compound name
5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.99554 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.00282 233.7
[M+Na]+ 649.98476 239.4
[M-H]- 625.98826 238.5
[M+NH4]+ 645.02936 232.4
[M+K]+ 665.95870 232.6
[M+H-H2O]+ 609.99280 226.0
[M+HCOO]- 671.99374 232.9
[M+CH3COO]- 686.00939 258.5
[M+Na-2H]- 647.97021 245.9
[M]+ 626.99499 240.8
[M]- 626.99609 240.8
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.