CID 170550

41642-95-9

Structural Information

Molecular Formula
C9H7Cl2N5O3S
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)N)S(=O)(=O)O
InChI
InChI=1S/C9H7Cl2N5O3S/c10-7-14-8(11)16-9(15-7)13-4-1-2-6(5(12)3-4)20(17,18)19/h1-3H,12H2,(H,17,18,19)(H,13,14,15,16)
InChIKey
ZWJLWODBEQGSBP-UHFFFAOYSA-N
Compound name
2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

334.96466 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.971936 166.1
[M+Na]+ 357.953878 177.3
[M-H]- 333.957384 168.1
[M+NH4]+ 352.998483 176.5
[M+K]+ 373.927818 170.4
[M+H-H2O]+ 317.961920 159.4
[M+HCOO]- 379.962861 172.5
[M+CH3COO]- 393.978511 204.2
[M+Na-2H]- 355.939326 170.6
[M]+ 334.96411142 169.4
[M]- 334.96520858 169.4
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

patents stripe