CID 87914

19045-70-6

Structural Information

Molecular Formula
C10H6Cl3N3O3S
SMILES
C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C10H6Cl3N3O3S/c11-7-8(12)15-10(13)16-9(7)14-5-1-3-6(4-2-5)20(17,18)19/h1-4H,(H,14,15,16)(H,17,18,19)
InChIKey
WNXDONYTUVFRED-UHFFFAOYSA-N
Compound name
4-[(2,5,6-trichloropyrimidin-4-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.91956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.92684 166.2
[M+Na]+ 375.90878 177.6
[M-H]- 351.91228 168.9
[M+NH4]+ 370.95338 178.0
[M+K]+ 391.88272 170.8
[M+H-H2O]+ 335.91682 160.9
[M+HCOO]- 397.91776 168.0
[M+CH3COO]- 411.93341 204.6
[M+Na-2H]- 373.89423 169.5
[M]+ 352.91901 171.2
[M]- 352.92011 171.2
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.