CID 1256497

352329-31-8

Structural Information

Molecular Formula
C20H11F3N4OS2
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N
InChI
InChI=1S/C20H11F3N4OS2/c21-20(22,23)14-8-16(17-6-3-7-29-17)27-19(13(14)10-25)30-11-18(28)26-15-5-2-1-4-12(15)9-24/h1-8H,11H2,(H,26,28)
InChIKey
HUVMRDVZDJAZMB-UHFFFAOYSA-N
Compound name
N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

444.03262 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.039896 210.1
[M+Na]+ 467.021838 220.6
[M-H]- 443.025344 212.9
[M+NH4]+ 462.066443 216.5
[M+K]+ 482.995778 213.6
[M+H-H2O]+ 427.029880 191.7
[M+HCOO]- 489.030821 211.8
[M+CH3COO]- 503.046471 213.3
[M+Na-2H]- 465.007286 205.3
[M]+ 444.03207142 201.6
[M]- 444.03316858 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.