CID 3087564

Brn 4272875

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
COC1=CC=C(C=C1)C2=C3CSC4=CC=CC=C4C3=NC(=C2C#N)OC
InChI
InChI=1S/C21H16N2O2S/c1-24-14-9-7-13(8-10-14)19-16(11-22)21(25-2)23-20-15-5-3-4-6-18(15)26-12-17(19)20/h3-10H,12H2,1-2H3
InChIKey
APXZBZSVHNZAMM-UHFFFAOYSA-N
Compound name
2-methoxy-4-(4-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 189.5
[M+Na]+ 383.08248 202.0
[M-H]- 359.08598 195.1
[M+NH4]+ 378.12708 202.1
[M+K]+ 399.05642 192.7
[M+H-H2O]+ 343.09052 174.6
[M+HCOO]- 405.09146 200.4
[M+CH3COO]- 419.10711 198.3
[M+Na-2H]- 381.06793 192.3
[M]+ 360.09271 188.6
[M]- 360.09381 188.6
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.