CID 16073599

Chembl384758

Structural Information

Molecular Formula
C24H22N4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C
InChI
InChI=1S/C24H22N4O2S/c1-17-8-12-20(13-9-17)28-18(2)26-27-24(28)31-16-23(29)25-19-10-14-22(15-11-19)30-21-6-4-3-5-7-21/h3-15H,16H2,1-2H3,(H,25,29)
InChIKey
RVUISNQSMYQIGW-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.14636 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15364 203.1
[M+Na]+ 453.13558 210.9
[M-H]- 429.13908 212.6
[M+NH4]+ 448.18018 210.4
[M+K]+ 469.10952 203.4
[M+H-H2O]+ 413.14362 191.7
[M+HCOO]- 475.14456 219.3
[M+CH3COO]- 489.16021 211.8
[M+Na-2H]- 451.12103 202.4
[M]+ 430.14581 207.1
[M]- 430.14691 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.