CID 4637715

538337-53-0

Structural Information

Molecular Formula
C23H27N5OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=C(C=CC=C3C)C
InChI
InChI=1S/C23H27N5OS/c1-5-12-28-20(14-24-22-17(3)9-7-10-18(22)4)26-27-23(28)30-15-21(29)25-19-11-6-8-16(2)13-19/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29)
InChIKey
GTCUJNPMIYYXBT-UHFFFAOYSA-N
Compound name
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.19363 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.20091 204.0
[M+Na]+ 444.18285 211.4
[M-H]- 420.18635 210.4
[M+NH4]+ 439.22745 212.3
[M+K]+ 460.15679 203.2
[M+H-H2O]+ 404.19089 193.4
[M+HCOO]- 466.19183 220.2
[M+CH3COO]- 480.20748 232.4
[M+Na-2H]- 442.16830 201.4
[M]+ 421.19308 208.1
[M]- 421.19418 208.1
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.