CID 3787375

N-(2,6-dimethylphenyl)-2-({4-(3-methylphenyl)-5-[(phenylsulfanyl)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

Molecular Formula
C26H26N4OS2
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC=C3C)C)CSC4=CC=CC=C4
InChI
InChI=1S/C26H26N4OS2/c1-18-9-7-12-21(15-18)30-23(16-32-22-13-5-4-6-14-22)28-29-26(30)33-17-24(31)27-25-19(2)10-8-11-20(25)3/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
VDRCWJBBBYLULM-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.15482 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16210 211.7
[M+Na]+ 497.14404 220.4
[M-H]- 473.14754 220.7
[M+NH4]+ 492.18864 218.4
[M+K]+ 513.11798 210.6
[M+H-H2O]+ 457.15208 201.6
[M+HCOO]- 519.15302 222.1
[M+CH3COO]- 533.16867 219.4
[M+Na-2H]- 495.12949 208.4
[M]+ 474.15427 216.5
[M]- 474.15537 216.5
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.