CID 2048184

539812-69-6

Structural Information

Molecular Formula
C25H30N4OS
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C25H30N4OS/c1-7-14-29-23(19-10-12-20(13-11-19)25(4,5)6)27-28-24(29)31-16-22(30)26-21-15-17(2)8-9-18(21)3/h7-13,15H,1,14,16H2,2-6H3,(H,26,30)
InChIKey
OAUAVBCLGOXHET-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.21402 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22130 210.8
[M+Na]+ 457.20324 218.5
[M-H]- 433.20674 217.3
[M+NH4]+ 452.24784 219.1
[M+K]+ 473.17718 210.7
[M+H-H2O]+ 417.21128 200.8
[M+HCOO]- 479.21222 223.7
[M+CH3COO]- 493.22787 232.9
[M+Na-2H]- 455.18869 207.2
[M]+ 434.21347 215.7
[M]- 434.21457 215.7
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.