CID 492162

3-cyano-6-(4-phenylphenyl)-2-sulfanyl-1,2-dihydropyridine-4-carboxylic acid

Structural Information

Molecular Formula
C19H14N2O2S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C(N3)S)C#N)C(=O)O
InChI
InChI=1S/C19H14N2O2S/c20-11-16-15(19(22)23)10-17(21-18(16)24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,18,21,24H,(H,22,23)
InChIKey
RKQRUNYNNBIOOB-UHFFFAOYSA-N
Compound name
3-cyano-6-(4-phenylphenyl)-2-sulfanyl-1,2-dihydropyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0776 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.084876 185.8
[M+Na]+ 357.066818 195.8
[M-H]- 333.070324 190.3
[M+NH4]+ 352.111423 195.8
[M+K]+ 373.040758 187.3
[M+H-H2O]+ 317.074860 171.1
[M+HCOO]- 379.075801 195.5
[M+CH3COO]- 393.091451 193.6
[M+Na-2H]- 355.052266 184.6
[M]+ 334.07705142 179.4
[M]- 334.07814858 179.4
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.