CID 3690759

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

Structural Information

Molecular Formula
C27H28N4O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3C)C)COC4=CC=CC=C4)C
InChI
InChI=1S/C27H28N4O2S/c1-18-13-14-24(20(3)15-18)31-25(16-33-22-10-6-5-7-11-22)29-30-27(31)34-17-26(32)28-23-12-8-9-19(2)21(23)4/h5-15H,16-17H2,1-4H3,(H,28,32)
InChIKey
VCSJSHPNIVVIAZ-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1933 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.20058 217.2
[M+Na]+ 495.18252 232.7
[M+NH4]+ 490.22712 223.4
[M+K]+ 511.15646 223.6
[M-H]- 471.18602 224.5
[M+Na-2H]- 493.16797 226.8
[M]+ 472.19275 222.1
[M]- 472.19385 222.1
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.