CID 3087888

Brn 5753546

Structural Information

Molecular Formula
C14H13N3OS
SMILES
CC1=C(C(C(=C(N1)S)C#N)C2=CC=NC=C2)C(=O)C
InChI
InChI=1S/C14H13N3OS/c1-8-12(9(2)18)13(10-3-5-16-6-4-10)11(7-15)14(19)17-8/h3-6,13,17,19H,1-2H3
InChIKey
APRYYOTYMLTMRL-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-4-pyridin-4-yl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.07794 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08522 157.4
[M+Na]+ 294.06716 170.5
[M+NH4]+ 289.11176 161.5
[M+K]+ 310.04110 159.6
[M-H]- 270.07066 152.9
[M+Na-2H]- 292.05261 161.5
[M]+ 271.07739 157.6
[M]- 271.07849 157.6
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.