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 187.7
[M+Na]+ 366.07052 197.8
[M-H]- 342.07402 193.9
[M+NH4]+ 361.11512 201.3
[M+K]+ 382.04446 191.7
[M+H-H2O]+ 326.07856 173.8
[M+HCOO]- 388.07950 194.2
[M+CH3COO]- 402.09515 196.1
[M+Na-2H]- 364.05597 181.5
[M]+ 343.08075 184.2
[M]- 343.08185 184.2
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.