CID 16728186

2-[[4-(4-ethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

Molecular Formula
C24H25N5O3S2
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)C)C
InChI
InChI=1S/C24H25N5O3S2/c1-4-17-9-12-22(20-8-6-5-7-19(17)20)29-16(3)27-28-24(29)33-14-23(30)26-21-11-10-18(13-15(21)2)34(25,31)32/h5-13H,4,14H2,1-3H3,(H,26,30)(H2,25,31,32)
InChIKey
LJHFRBCTHWZTJZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethylnaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1399 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.14718 217.9
[M+Na]+ 518.12912 227.5
[M-H]- 494.13262 224.9
[M+NH4]+ 513.17372 224.1
[M+K]+ 534.10306 218.9
[M+H-H2O]+ 478.13716 209.2
[M+HCOO]- 540.13810 227.8
[M+CH3COO]- 554.15375 225.3
[M+Na-2H]- 516.11457 218.5
[M]+ 495.13935 224.3
[M]- 495.14045 224.3
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.