CID 16728237

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

Structural Information

Molecular Formula
C25H24BrN5O3S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CCC5)Br
InChI
InChI=1S/C25H24BrN5O3S2/c1-15-13-17(36(27,33)34)9-11-21(15)28-23(32)14-35-25-30-29-24(26)31(25)22-12-10-18(16-5-4-6-16)19-7-2-3-8-20(19)22/h2-3,7-13,16H,4-6,14H2,1H3,(H,28,32)(H2,27,33,34)
InChIKey
QSEFTFHHFQYYEZ-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4-cyclobutylnaphthalen-1-yl)-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

585.0504 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.05768 202.8
[M+Na]+ 608.03962 210.5
[M-H]- 584.04312 212.8
[M+NH4]+ 603.08422 203.3
[M+K]+ 624.01356 199.8
[M+H-H2O]+ 568.04766 193.8
[M+HCOO]- 630.04860 209.2
[M+CH3COO]- 644.06425 210.7
[M+Na-2H]- 606.02507 205.1
[M]+ 585.04985 231.2
[M]- 585.05095 231.2
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.