CID 72015016

1385430-75-0

Structural Information

Molecular Formula
C17H17N3OS2
SMILES
CC1=CSC(=N1)C(C#N)C(=O)C2=C(N=CC=C2)SC3CCCC3
InChI
InChI=1S/C17H17N3OS2/c1-11-10-22-17(20-11)14(9-18)15(21)13-7-4-8-19-16(13)23-12-5-2-3-6-12/h4,7-8,10,12,14H,2-3,5-6H2,1H3
InChIKey
OQBWIQUUCOFLBO-UHFFFAOYSA-N
Compound name
3-(2-cyclopentylsulfanylpyridin-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0813 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08858 167.4
[M+Na]+ 366.07052 177.3
[M+NH4]+ 361.11512 172.1
[M+K]+ 382.04446 168.3
[M-H]- 342.07402 164.0
[M+Na-2H]- 364.05597 170.9
[M]+ 343.08075 167.8
[M]- 343.08185 167.8
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.