CID 3318479

538337-37-0

Structural Information

Molecular Formula
C25H31N5OS
SMILES
CC1=C(C(=CC=C1)C)NCC2=NN=C(N2CC=C)SCC(=O)N(C3=CC=CC=C3)C(C)C
InChI
InChI=1S/C25H31N5OS/c1-6-15-29-22(16-26-24-19(4)11-10-12-20(24)5)27-28-25(29)32-17-23(31)30(18(2)3)21-13-8-7-9-14-21/h6-14,18,26H,1,15-17H2,2-5H3
InChIKey
UGSCJGLWSKIAAX-UHFFFAOYSA-N
Compound name
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.22495 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.23223 212.1
[M+Na]+ 472.21417 217.4
[M-H]- 448.21767 219.4
[M+NH4]+ 467.25877 219.5
[M+K]+ 488.18811 210.9
[M+H-H2O]+ 432.22221 200.9
[M+HCOO]- 494.22315 227.1
[M+CH3COO]- 508.23880 240.9
[M+Na-2H]- 470.19962 207.8
[M]+ 449.22440 217.2
[M]- 449.22550 217.2
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.