CID 5100184

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

Structural Information

Molecular Formula
C26H25ClN4O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)COC4=CC=CC=C4)C
InChI
InChI=1S/C26H25ClN4O2S/c1-17-12-13-23(18(2)14-17)31-24(15-33-20-8-5-4-6-9-20)29-30-26(31)34-16-25(32)28-22-11-7-10-21(27)19(22)3/h4-14H,15-16H2,1-3H3,(H,28,32)
InChIKey
SGOPGLXBZQQACA-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-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

492.13867 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.14595 218.8
[M+Na]+ 515.12789 227.8
[M-H]- 491.13139 228.5
[M+NH4]+ 510.17249 225.1
[M+K]+ 531.10183 219.0
[M+H-H2O]+ 475.13593 207.6
[M+HCOO]- 537.13687 229.6
[M+CH3COO]- 551.15252 226.7
[M+Na-2H]- 513.11334 215.3
[M]+ 492.13812 226.6
[M]- 492.13922 226.6
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.