CID 1980148

578000-89-2

Structural Information

Molecular Formula
C20H20N6O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C20H20N6O2S/c1-3-12-26-19(17-6-4-5-11-21-17)24-25-20(26)29-13-18(28)23-16-9-7-15(8-10-16)22-14(2)27/h3-11H,1,12-13H2,2H3,(H,22,27)(H,23,28)
InChIKey
APFXPVRUEPPMSC-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.13684 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14412 196.2
[M+Na]+ 431.12606 203.0
[M-H]- 407.12956 201.4
[M+NH4]+ 426.17066 203.0
[M+K]+ 447.10000 195.9
[M+H-H2O]+ 391.13410 185.3
[M+HCOO]- 453.13504 211.6
[M+CH3COO]- 467.15069 225.7
[M+Na-2H]- 429.11151 196.0
[M]+ 408.13629 199.0
[M]- 408.13739 199.0
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.