CID 1865916

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-chloro-4,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C29H31ClN4O2S
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C)C
InChI
InChI=1S/C29H31ClN4O2S/c1-18-15-19(2)26(24(30)16-18)31-25(35)17-37-28-33-32-27(20-7-9-21(10-8-20)29(3,4)5)34(28)22-11-13-23(36-6)14-12-22/h7-16H,17H2,1-6H3,(H,31,35)
InChIKey
HRFWDCGXGGKZEF-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1856 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.19288 235.3
[M+Na]+ 557.17482 251.1
[M+NH4]+ 552.21942 241.1
[M+K]+ 573.14876 241.8
[M-H]- 533.17832 242.1
[M+Na-2H]- 555.16027 244.0
[M]+ 534.18505 240.5
[M]- 534.18615 240.5
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.