CID 4637539

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

Structural Information

Molecular Formula
C21H22N4O2S2
SMILES
COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)CSC3=CC=CC=C3
InChI
InChI=1S/C21H22N4O2S2/c1-3-12-25-19(14-28-18-10-5-4-6-11-18)23-24-21(25)29-15-20(26)22-16-8-7-9-17(13-16)27-2/h3-11,13H,1,12,14-15H2,2H3,(H,22,26)
InChIKey
UQZKQMWJBXBVIU-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-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

426.1184 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12568 197.9
[M+Na]+ 449.10762 205.7
[M-H]- 425.11112 203.6
[M+NH4]+ 444.15222 206.3
[M+K]+ 465.08156 197.4
[M+H-H2O]+ 409.11566 188.4
[M+HCOO]- 471.11660 209.0
[M+CH3COO]- 485.13225 224.9
[M+Na-2H]- 447.09307 195.8
[M]+ 426.11785 203.4
[M]- 426.11895 203.4
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.