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
1
Annotation Hits

0
References

32
Patents

334.96466 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.97194 166.1
[M+Na]+ 357.95388 177.3
[M-H]- 333.95738 168.1
[M+NH4]+ 352.99848 176.5
[M+K]+ 373.92782 170.4
[M+H-H2O]+ 317.96192 159.4
[M+HCOO]- 379.96286 172.5
[M+CH3COO]- 393.97851 204.2
[M+Na-2H]- 355.93933 170.6
[M]+ 334.96411 169.4
[M]- 334.96521 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