CID 3087566

Brn 4274415

Structural Information

Molecular Formula
C22H18N2O3S
SMILES
COC1=CC=C(C=C1)C2=C3CSC4=C(C3=NC(=C2C#N)OC)C=C(C=C4)OC
InChI
InChI=1S/C22H18N2O3S/c1-25-14-6-4-13(5-7-14)20-17(11-23)22(27-3)24-21-16-10-15(26-2)8-9-19(16)28-12-18(20)21/h4-10H,12H2,1-3H3
InChIKey
KZAXREUOBPYVLJ-UHFFFAOYSA-N
Compound name
2,9-dimethoxy-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

390.10382 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11110 188.6
[M+Na]+ 413.09304 204.3
[M+NH4]+ 408.13764 194.1
[M+K]+ 429.06698 190.5
[M-H]- 389.09654 186.7
[M+Na-2H]- 411.07849 193.3
[M]+ 390.10327 190.2
[M]- 390.10437 190.2
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.