CID 979050

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

Structural Information

Molecular Formula
C20H20N4O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3
InChI
InChI=1S/C20H20N4O2S/c1-3-13-24-19(15-7-5-4-6-8-15)22-23-20(24)27-14-18(25)21-16-9-11-17(26-2)12-10-16/h3-12H,1,13-14H2,2H3,(H,21,25)
InChIKey
ZMFIZXVPZXATJL-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(5-phenyl-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

380.1307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.137976 190.3
[M+Na]+ 403.119918 198.0
[M-H]- 379.123424 196.6
[M+NH4]+ 398.164523 200.0
[M+K]+ 419.093858 191.2
[M+H-H2O]+ 363.127960 179.9
[M+HCOO]- 425.128901 206.8
[M+CH3COO]- 439.144551 218.3
[M+Na-2H]- 401.105366 189.8
[M]+ 380.13015142 194.6
[M]- 380.13124858 194.6
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.