CID 4530743

309745-18-4

Structural Information

Molecular Formula
C21H12F3N5OS3
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)CSC3=C(C(=CC(=N3)C4=CC=CS4)C(F)(F)F)C#N
InChI
InChI=1S/C21H12F3N5OS3/c22-21(23,24)14-9-15(16-7-4-8-31-16)26-19(13(14)10-25)32-11-17(30)27-20-29-28-18(33-20)12-5-2-1-3-6-12/h1-9H,11H2,(H,27,29,30)
InChIKey
VVQLRPXJSJUOME-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0156 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.02288 190.8
[M+Na]+ 526.00482 200.5
[M+NH4]+ 521.04942 192.6
[M+K]+ 541.97876 190.4
[M-H]- 502.00832 185.5
[M+Na-2H]- 523.99027 195.1
[M]+ 503.01505 191.0
[M]- 503.01615 191.0
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.