CID 5100320

N-(2,4-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)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C)C)COC4=CC=CC=C4)C
InChI
InChI=1S/C27H28N4O2S/c1-18-10-12-23(20(3)14-18)28-26(32)17-34-27-30-29-25(16-33-22-8-6-5-7-9-22)31(27)24-13-11-19(2)15-21(24)4/h5-15H,16-17H2,1-4H3,(H,28,32)
InChIKey
BOSKJXKMEKDMBG-UHFFFAOYSA-N
Compound name
N-(2,4-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 217.1
[M+Na]+ 495.18252 225.1
[M-H]- 471.18602 226.8
[M+NH4]+ 490.22712 223.2
[M+K]+ 511.15646 217.1
[M+H-H2O]+ 455.19056 205.5
[M+HCOO]- 517.19150 232.2
[M+CH3COO]- 531.20715 225.1
[M+Na-2H]- 493.16797 213.5
[M]+ 472.19275 222.9
[M]- 472.19385 222.9
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.