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 164.1
[M+Na]+ 294.06716 174.8
[M-H]- 270.07066 166.6
[M+NH4]+ 289.11176 176.5
[M+K]+ 310.04110 169.1
[M+H-H2O]+ 254.07520 149.9
[M+HCOO]- 316.07614 174.1
[M+CH3COO]- 330.09179 207.3
[M+Na-2H]- 292.05261 163.6
[M]+ 271.07739 159.4
[M]- 271.07849 159.4
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.