CID 3087563

Brn 4272508

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
COC1=CC=CC=C1C2=C3CSC4=CC=CC=C4C3=NC(=C2C#N)OC
InChI
InChI=1S/C21H16N2O2S/c1-24-17-9-5-3-7-13(17)19-15(11-22)21(25-2)23-20-14-8-4-6-10-18(14)26-12-16(19)20/h3-10H,12H2,1-2H3
InChIKey
TVZCIJMTTFPRSI-UHFFFAOYSA-N
Compound name
2-methoxy-4-(2-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.09326 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10054 182.0
[M+Na]+ 383.08248 198.1
[M+NH4]+ 378.12708 188.2
[M+K]+ 399.05642 183.9
[M-H]- 359.08598 180.6
[M+Na-2H]- 381.06793 187.6
[M]+ 360.09271 183.9
[M]- 360.09381 183.9
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.