CID 5275181

2-[[4-(4-tert-butyl-2-chloro-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chlorophenyl)acetamide

Structural Information

Molecular Formula
C21H22Cl2N4OS
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)C(C)(C)C)Cl)SCC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C21H22Cl2N4OS/c1-13-25-26-20(29-12-19(28)24-17-8-6-5-7-15(17)22)27(13)18-10-9-14(11-16(18)23)21(2,3)4/h5-11H,12H2,1-4H3,(H,24,28)
InChIKey
VEYSAIAPPLXPDX-UHFFFAOYSA-N
Compound name
2-[[4-(4-tert-butyl-2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08914 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09642 206.4
[M+Na]+ 471.07836 216.2
[M-H]- 447.08186 212.7
[M+NH4]+ 466.12296 215.6
[M+K]+ 487.05230 207.9
[M+H-H2O]+ 431.08640 197.4
[M+HCOO]- 493.08734 210.6
[M+CH3COO]- 507.10299 229.2
[M+Na-2H]- 469.06381 203.5
[M]+ 448.08859 213.6
[M]- 448.08969 213.6
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.