CID 1256497

N-(2-cyanophenyl)-2-{[3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetamide

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)pyridin-2-yl]sulfanylacetamide
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]+ 445.03990 210.1
[M+Na]+ 467.02184 220.6
[M-H]- 443.02534 212.9
[M+NH4]+ 462.06644 216.5
[M+K]+ 482.99578 213.6
[M+H-H2O]+ 427.02988 191.7
[M+HCOO]- 489.03082 211.8
[M+CH3COO]- 503.04647 213.3
[M+Na-2H]- 465.00729 205.3
[M]+ 444.03207 201.6
[M]- 444.03317 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.