CID 2726113

Mls000861191

Structural Information

Molecular Formula
C11H11N3S
SMILES
CC1=C(C(=S)NC(=C1CCC#N)C)C#N
InChI
InChI=1S/C11H11N3S/c1-7-9(4-3-5-12)8(2)14-11(15)10(7)6-13/h3-4H2,1-2H3,(H,14,15)
InChIKey
BVAKKXVQFBBQNU-UHFFFAOYSA-N
Compound name
5-(2-cyanoethyl)-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

217.06737 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.074646 160.7
[M+Na]+ 240.056588 171.7
[M-H]- 216.060094 163.7
[M+NH4]+ 235.101193 172.7
[M+K]+ 256.030528 168.2
[M+H-H2O]+ 200.064630 145.8
[M+HCOO]- 262.065571 168.1
[M+CH3COO]- 276.081221 218.1
[M+Na-2H]- 238.042036 159.7
[M]+ 217.06682142 154.0
[M]- 217.06791858 154.0
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.