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]+ 335.08488 185.8
[M+Na]+ 357.06682 195.8
[M-H]- 333.07032 190.3
[M+NH4]+ 352.11142 195.8
[M+K]+ 373.04076 187.3
[M+H-H2O]+ 317.07486 171.1
[M+HCOO]- 379.07580 195.5
[M+CH3COO]- 393.09145 193.6
[M+Na-2H]- 355.05227 184.6
[M]+ 334.07705 179.4
[M]- 334.07815 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.