CID 11970809

84145-67-5

Structural Information

Molecular Formula
C16H14ClN3O9S3
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)O)Cl
InChI
InChI=1S/C16H14ClN3O9S3/c1-7-14(17)15(20-16(18-7)30(2,22)23)19-10-3-4-12(32(27,28)29)9-5-8(31(24,25)26)6-11(21)13(9)10/h3-6,21H,1-2H3,(H,18,19,20)(H,24,25,26)(H,27,28,29)
InChIKey
IIPBAKKNYABIEN-UHFFFAOYSA-N
Compound name
4-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.95807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.965346 207.6
[M+Na]+ 545.947288 214.8
[M-H]- 521.950794 207.9
[M+NH4]+ 540.991893 210.3
[M+K]+ 561.921228 207.5
[M+H-H2O]+ 505.955330 202.5
[M+HCOO]- 567.956271 202.7
[M+CH3COO]- 581.971921 231.6
[M+Na-2H]- 543.932736 216.5
[M]+ 522.95752142 213.9
[M]- 522.95861858 213.9
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.