CID 378489

Nsc661089

Structural Information

Molecular Formula
C16H20ClN7O2S2
SMILES
CC1=NN(C(C1)(C)C)C2=NC(=NC(=N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S)N
InChI
InChI=1S/C16H20ClN7O2S2/c1-8-5-12(11(27)6-10(8)17)28(25,26)23-14-19-13(18)20-15(21-14)24-16(3,4)7-9(2)22-24/h5-6,27H,7H2,1-4H3,(H3,18,19,20,21,23)
InChIKey
HVBITWNOVZCXAS-UHFFFAOYSA-N
Compound name
N-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.08084 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08812 197.7
[M+Na]+ 464.07006 210.0
[M-H]- 440.07356 202.3
[M+NH4]+ 459.11466 206.0
[M+K]+ 480.04400 201.7
[M+H-H2O]+ 424.07810 190.6
[M+HCOO]- 486.07904 201.3
[M+CH3COO]- 500.09469 206.2
[M+Na-2H]- 462.05551 197.5
[M]+ 441.08029 203.2
[M]- 441.08139 203.2
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.