CID 378484

Nsc661084

Structural Information

Molecular Formula
C18H24ClN7O2S2
SMILES
CC1=NN(C(C1)(C)C)C2=NC(=NC(=N2)N)C(C)SC3=C(C=C(C(=C3)Cl)C)S(=O)(=O)N
InChI
InChI=1S/C18H24ClN7O2S2/c1-9-6-14(30(21,27)28)13(7-12(9)19)29-11(3)15-22-16(20)24-17(23-15)26-18(4,5)8-10(2)25-26/h6-7,11H,8H2,1-5H3,(H2,21,27,28)(H2,20,22,23,24)
InChIKey
BFWTYKALWNZOJU-UHFFFAOYSA-N
Compound name
2-[1-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]ethylsulfanyl]-4-chloro-5-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.11215 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11943 203.7
[M+Na]+ 492.10137 214.7
[M-H]- 468.10487 207.6
[M+NH4]+ 487.14597 210.6
[M+K]+ 508.07531 206.5
[M+H-H2O]+ 452.10941 196.8
[M+HCOO]- 514.11035 205.2
[M+CH3COO]- 528.12600 235.4
[M+Na-2H]- 490.08682 201.5
[M]+ 469.11160 208.6
[M]- 469.11270 208.6
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.