CID 378490

Nsc661090

Structural Information

Molecular Formula
C14H16ClN7O2S2
SMILES
CC1CC=NN1C2=NC(=NC(=N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S)N
InChI
InChI=1S/C14H16ClN7O2S2/c1-7-5-11(10(25)6-9(7)15)26(23,24)21-13-18-12(16)19-14(20-13)22-8(2)3-4-17-22/h4-6,8,25H,3H2,1-2H3,(H3,16,18,19,20,21)
InChIKey
TVHNFOKNVLGAGO-UHFFFAOYSA-N
Compound name
N-[4-amino-6-(3-methyl-3,4-dihydropyrazol-2-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

413.04953 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05681 192.7
[M+Na]+ 436.03875 204.6
[M-H]- 412.04225 197.3
[M+NH4]+ 431.08335 200.0
[M+K]+ 452.01269 196.0
[M+H-H2O]+ 396.04679 184.9
[M+HCOO]- 458.04773 197.0
[M+CH3COO]- 472.06338 201.3
[M+Na-2H]- 434.02420 192.0
[M]+ 413.04898 196.7
[M]- 413.05008 196.7
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.