CID 3133285

332909-34-9

Structural Information

Molecular Formula
C26H27N5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=C(C=CC=C4C)C
InChI
InChI=1S/C26H27N5OS/c1-18-12-14-21(15-13-18)28-24(32)17-33-26-30-29-23(31(26)22-10-5-4-6-11-22)16-27-25-19(2)8-7-9-20(25)3/h4-15,27H,16-17H2,1-3H3,(H,28,32)
InChIKey
CQPJRHGKNDFFHC-UHFFFAOYSA-N
Compound name
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.19363 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.20091 211.4
[M+Na]+ 480.18285 218.5
[M-H]- 456.18635 220.8
[M+NH4]+ 475.22745 217.7
[M+K]+ 496.15679 209.8
[M+H-H2O]+ 440.19089 199.7
[M+HCOO]- 502.19183 227.7
[M+CH3COO]- 516.20748 219.2
[M+Na-2H]- 478.16830 210.0
[M]+ 457.19308 214.6
[M]- 457.19418 214.6
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.