CID 3021439

Brn 4712574

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
C1=CC=C(C=C1)C2=CC(C(C(=S)N2)C#N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O2S/c19-11-16-15(12-6-8-14(9-7-12)21(22)23)10-17(20-18(16)24)13-4-2-1-3-5-13/h1-10,15-16H,(H,20,24)
InChIKey
VDKGNRHJARTAOE-UHFFFAOYSA-N
Compound name
4-(4-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 172.2
[M+Na]+ 358.06207 186.5
[M+NH4]+ 353.10667 176.9
[M+K]+ 374.03601 176.2
[M-H]- 334.06557 171.5
[M+Na-2H]- 356.04752 178.2
[M]+ 335.07230 173.6
[M]- 335.07340 173.6
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.