CID 3553867

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

Structural Information

Molecular Formula
C25H22Cl2N4O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC=C3Cl)Cl)COC4=CC=CC=C4)C
InChI
InChI=1S/C25H22Cl2N4O2S/c1-16-11-12-21(17(2)13-16)31-22(14-33-18-7-4-3-5-8-18)29-30-25(31)34-15-23(32)28-24-19(26)9-6-10-20(24)27/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKey
BNCPJABWRADYCW-UHFFFAOYSA-N
Compound name
N-(2,6-dichlorophenyl)-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

512.08405 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.09133 218.9
[M+Na]+ 535.07327 228.4
[M-H]- 511.07677 227.9
[M+NH4]+ 530.11787 224.9
[M+K]+ 551.04721 219.4
[M+H-H2O]+ 495.08131 208.1
[M+HCOO]- 557.08225 224.9
[M+CH3COO]- 571.09790 226.4
[M+Na-2H]- 533.05872 215.2
[M]+ 512.08350 227.5
[M]- 512.08460 227.5
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.