CID 1291070

618441-16-0

Structural Information

Molecular Formula
C20H20N4OS
SMILES
CC1=CC=CC=C1C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C20H20N4OS/c1-3-13-24-19(17-12-8-7-9-15(17)2)22-23-20(24)26-14-18(25)21-16-10-5-4-6-11-16/h3-12H,1,13-14H2,2H3,(H,21,25)
InChIKey
JEGXKCICMXRUID-UHFFFAOYSA-N
Compound name
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14305 187.3
[M+Na]+ 387.12499 195.4
[M-H]- 363.12849 193.6
[M+NH4]+ 382.16959 197.8
[M+K]+ 403.09893 187.9
[M+H-H2O]+ 347.13303 177.0
[M+HCOO]- 409.13397 203.6
[M+CH3COO]- 423.14962 196.8
[M+Na-2H]- 385.11044 186.5
[M]+ 364.13522 190.3
[M]- 364.13632 190.3
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.