CID 168968600

Chembl5432903

Structural Information

Molecular Formula
C20H19ClN6O2S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C20H19ClN6O2S/c1-26(2)17-7-3-6-16-15(17)5-4-8-18(16)30(28,29)27-19(22)24-20(25-27)23-14-11-9-13(21)10-12-14/h3-12H,1-2H3,(H3,22,23,24,25)
InChIKey
TWHDCQWNFGKMRW-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

442.09787 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10515 202.8
[M+Na]+ 465.08709 213.7
[M-H]- 441.09059 212.1
[M+NH4]+ 460.13169 212.0
[M+K]+ 481.06103 206.5
[M+H-H2O]+ 425.09513 193.3
[M+HCOO]- 487.09607 216.8
[M+CH3COO]- 501.11172 212.5
[M+Na-2H]- 463.07254 207.0
[M]+ 442.09732 209.6
[M]- 442.09842 209.6
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

patents stripe