CID 4637717

2-({4-allyl-5-[(2,6-dimethylanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C23H27N5O2S
SMILES
CC1=C(C(=CC=C1)C)NCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C23H27N5O2S/c1-5-12-28-20(14-24-22-16(2)8-6-9-17(22)3)26-27-23(28)31-15-21(29)25-18-10-7-11-19(13-18)30-4/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29)
InChIKey
XLVCOIVBUSIRCO-UHFFFAOYSA-N
Compound name
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.19582 207.7
[M+Na]+ 460.17776 219.4
[M+NH4]+ 455.22236 212.6
[M+K]+ 476.15170 211.9
[M-H]- 436.18126 212.2
[M+Na-2H]- 458.16321 214.2
[M]+ 437.18799 210.9
[M]- 437.18909 210.9
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.