CID 384334

Nsc674018

Structural Information

Molecular Formula
C18H19ClN6O2S2
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S)N
InChI
InChI=1S/C18H19ClN6O2S2/c1-3-25(12-7-5-4-6-8-12)18-22-16(20)21-17(23-18)24-29(26,27)15-9-11(2)13(19)10-14(15)28/h4-10,28H,3H2,1-2H3,(H3,20,21,22,23,24)
InChIKey
WNHQKPWRNTVPLL-UHFFFAOYSA-N
Compound name
N-[4-amino-6-(N-ethylanilino)-1,3,5-triazin-2-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.06995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07723 200.0
[M+Na]+ 473.05917 209.1
[M-H]- 449.06267 206.9
[M+NH4]+ 468.10377 206.2
[M+K]+ 489.03311 200.5
[M+H-H2O]+ 433.06721 190.6
[M+HCOO]- 495.06815 207.2
[M+CH3COO]- 509.08380 235.6
[M+Na-2H]- 471.04462 202.8
[M]+ 450.06940 204.9
[M]- 450.07050 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.