CID 3021440

3-cyano-4-(m-nitrophenyl)-6-phenyl-3,4-dihydropyridine-2-thione

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
C1=CC=C(C=C1)C2=CC(C(C(=S)N2)C#N)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O2S/c19-11-16-15(13-7-4-8-14(9-13)21(22)23)10-17(20-18(16)24)12-5-2-1-3-6-12/h1-10,15-16H,(H,20,24)
InChIKey
UUKPHQYMYMYTHG-UHFFFAOYSA-N
Compound name
4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07285 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08013 187.8
[M+Na]+ 358.06207 196.0
[M-H]- 334.06557 192.9
[M+NH4]+ 353.10667 197.2
[M+K]+ 374.03601 183.6
[M+H-H2O]+ 318.07011 176.4
[M+HCOO]- 380.07105 199.0
[M+CH3COO]- 394.08670 210.9
[M+Na-2H]- 356.04752 188.5
[M]+ 335.07230 177.7
[M]- 335.07340 177.7
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.