CID 511931

102645-53-4

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
CCSC1=C(N=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C21H16N2O2S/c1-2-26-19-12-13-20(23-18(19)14-22)25-17-10-8-16(9-11-17)21(24)15-6-4-3-5-7-15/h3-13H,2H2,1H3
InChIKey
NCNHWRXBUOOOQS-UHFFFAOYSA-N
Compound name
6-(4-benzoylphenoxy)-3-ethylsulfanylpyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.09326 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10054 191.8
[M+Na]+ 383.08248 202.0
[M-H]- 359.08598 198.3
[M+NH4]+ 378.12708 201.8
[M+K]+ 399.05642 194.1
[M+H-H2O]+ 343.09052 175.7
[M+HCOO]- 405.09146 204.8
[M+CH3COO]- 419.10711 200.1
[M+Na-2H]- 381.06793 191.8
[M]+ 360.09271 189.9
[M]- 360.09381 189.9
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

patents stripe