CID 3766797

539812-47-0

Structural Information

Molecular Formula
C24H27ClN4OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C24H27ClN4OS/c1-6-14-29-22(17-10-12-18(13-11-17)24(3,4)5)27-28-23(29)31-15-21(30)26-20-9-7-8-19(25)16(20)2/h6-13H,1,14-15H2,2-5H3,(H,26,30)
InChIKey
AXYRXEQRUDJHFA-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.15942 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.16670 214.4
[M+Na]+ 477.14864 228.2
[M+NH4]+ 472.19324 220.2
[M+K]+ 493.12258 219.5
[M-H]- 453.15214 218.5
[M+Na-2H]- 475.13409 221.1
[M]+ 454.15887 218.3
[M]- 454.15997 218.3
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.