CID 1516761

N-benzyl-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C25H24N4O3S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C25H24N4O3S/c1-31-21-14-12-20(13-15-21)29-23(17-32-22-10-6-3-7-11-22)27-28-25(29)33-18-24(30)26-16-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,26,30)
InChIKey
XNFYPXLFPZOBFS-UHFFFAOYSA-N
Compound name
N-benzyl-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.15692 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.16420 208.6
[M+Na]+ 483.14614 214.7
[M-H]- 459.14964 217.5
[M+NH4]+ 478.19074 214.3
[M+K]+ 499.12008 207.8
[M+H-H2O]+ 443.15418 196.7
[M+HCOO]- 505.15512 224.7
[M+CH3COO]- 519.17077 216.3
[M+Na-2H]- 481.13159 208.6
[M]+ 460.15637 213.7
[M]- 460.15747 213.7
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.