CID 378483

Nsc661083

Structural Information

Molecular Formula
C17H22ClN7O2S2
SMILES
CC1=NN(C(C1)(C)C)C2=NC(=NC(=N2)N)CSC3=C(C=C(C(=C3)Cl)C)S(=O)(=O)N
InChI
InChI=1S/C17H22ClN7O2S2/c1-9-5-13(29(20,26)27)12(6-11(9)18)28-8-14-21-15(19)23-16(22-14)25-17(3,4)7-10(2)24-25/h5-6H,7-8H2,1-4H3,(H2,20,26,27)(H2,19,21,22,23)
InChIKey
XKWNHGXXLXLVFF-UHFFFAOYSA-N
Compound name
2-[[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-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

455.0965 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.10378 201.3
[M+Na]+ 478.08572 213.2
[M-H]- 454.08922 205.2
[M+NH4]+ 473.13032 208.8
[M+K]+ 494.05966 204.4
[M+H-H2O]+ 438.09376 194.2
[M+HCOO]- 500.09470 204.1
[M+CH3COO]- 514.11035 231.8
[M+Na-2H]- 476.07117 200.0
[M]+ 455.09595 206.2
[M]- 455.09705 206.2
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.