CID 3087567

5h-(1)benzothiopyrano(4,3-b)pyridine-3-carbonitrile, 4-(1,3-benzodioxol-5-yl)-2,9-dimethoxy-

Structural Information

Molecular Formula
C22H16N2O4S
SMILES
COC1=CC2=C(C=C1)SCC3=C(C(=C(N=C32)OC)C#N)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C22H16N2O4S/c1-25-13-4-6-19-14(8-13)21-16(10-29-19)20(15(9-23)22(24-21)26-2)12-3-5-17-18(7-12)28-11-27-17/h3-8H,10-11H2,1-2H3
InChIKey
GILOSLHNLKBCJP-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2,9-dimethoxy-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08307 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09035 195.6
[M+Na]+ 427.07229 209.4
[M-H]- 403.07579 203.2
[M+NH4]+ 422.11689 206.9
[M+K]+ 443.04623 202.2
[M+H-H2O]+ 387.08033 181.7
[M+HCOO]- 449.08127 204.6
[M+CH3COO]- 463.09692 204.7
[M+Na-2H]- 425.05774 197.8
[M]+ 404.08252 197.6
[M]- 404.08362 197.6
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.