CID 3709654

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

Structural Information

Molecular Formula
C22H24N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3C
InChI
InChI=1S/C22H24N4OS2/c1-4-13-26-20(14-28-18-11-9-16(2)10-12-18)24-25-22(26)29-15-21(27)23-19-8-6-5-7-17(19)3/h4-12H,1,13-15H2,2-3H3,(H,23,27)
InChIKey
KHZKQMFSLVBTRM-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13916 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.146436 199.3
[M+Na]+ 447.128378 207.7
[M-H]- 423.131884 205.2
[M+NH4]+ 442.172983 208.2
[M+K]+ 463.102318 198.5
[M+H-H2O]+ 407.136420 190.0
[M+HCOO]- 469.137361 209.7
[M+CH3COO]- 483.153011 207.5
[M+Na-2H]- 445.113826 195.7
[M]+ 424.13861142 204.2
[M]- 424.13970858 204.2
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.