CID 16728240

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

Structural Information

Molecular Formula
C23H18F2N6O3S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=CC=CC4=C(C=CC=C43)C#N)C(F)F
InChI
InChI=1S/C23H18F2N6O3S2/c1-13-10-15(36(27,33)34)8-9-18(13)28-20(32)12-35-23-30-29-22(21(24)25)31(23)19-7-3-5-16-14(11-26)4-2-6-17(16)19/h2-10,21H,12H2,1H3,(H,28,32)(H2,27,33,34)
InChIKey
YYAGSBDYBDGPCX-UHFFFAOYSA-N
Compound name
2-[[4-(5-cyanonaphthalen-1-yl)-5-(difluoromethyl)-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

528.08496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.09224 230.0
[M+Na]+ 551.07418 240.5
[M-H]- 527.07768 232.1
[M+NH4]+ 546.11878 233.3
[M+K]+ 567.04812 231.9
[M+H-H2O]+ 511.08222 213.1
[M+HCOO]- 573.08316 233.7
[M+CH3COO]- 587.09881 234.0
[M+Na-2H]- 549.05963 227.9
[M]+ 528.08441 227.4
[M]- 528.08551 227.4
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.