CID 3824633

N-(3,4-dichlorophenyl)-2-({4-phenyl-5-[(4-propylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

Molecular Formula
C26H24Cl2N4O2S
SMILES
CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H24Cl2N4O2S/c1-2-6-18-9-12-21(13-10-18)34-16-24-30-31-26(32(24)20-7-4-3-5-8-20)35-17-25(33)29-19-11-14-22(27)23(28)15-19/h3-5,7-15H,2,6,16-17H2,1H3,(H,29,33)
InChIKey
SMLLUBKVFGIYGH-UHFFFAOYSA-N
Compound name
N-(3,4-dichlorophenyl)-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.09973 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.10701 221.8
[M+Na]+ 549.08895 230.1
[M-H]- 525.09245 230.2
[M+NH4]+ 544.13355 227.0
[M+K]+ 565.06289 220.9
[M+H-H2O]+ 509.09699 210.6
[M+HCOO]- 571.09793 227.6
[M+CH3COO]- 585.11358 228.7
[M+Na-2H]- 547.07440 218.5
[M]+ 526.09918 230.3
[M]- 526.10028 230.3
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.