CID 378482

Nsc661082

Structural Information

Molecular Formula
C13H17ClN6O2S2
SMILES
CC1=CC(=C(C=C1Cl)SCC2=NC(=NC(=N2)N(C)C)N)S(=O)(=O)N
InChI
InChI=1S/C13H17ClN6O2S2/c1-7-4-10(24(16,21)22)9(5-8(7)14)23-6-11-17-12(15)19-13(18-11)20(2)3/h4-5H,6H2,1-3H3,(H2,16,21,22)(H2,15,17,18,19)
InChIKey
KRNHKLHJCPIISU-UHFFFAOYSA-N
Compound name
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-chloro-5-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.0543 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06158 184.6
[M+Na]+ 411.04352 194.3
[M-H]- 387.04702 188.4
[M+NH4]+ 406.08812 193.5
[M+K]+ 427.01746 186.6
[M+H-H2O]+ 371.05156 176.7
[M+HCOO]- 433.05250 191.2
[M+CH3COO]- 447.06815 224.8
[M+Na-2H]- 409.02897 185.4
[M]+ 388.05375 189.0
[M]- 388.05485 189.0
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.