CID 3087565

Brn 4275445

Structural Information

Molecular Formula
C22H18N2O3S
SMILES
COC1=C(C=C(C=C1)C2=C3CSC4=CC=CC=C4C3=NC(=C2C#N)OC)OC
InChI
InChI=1S/C22H18N2O3S/c1-25-17-9-8-13(10-18(17)26-2)20-15(11-23)22(27-3)24-21-14-6-4-5-7-19(14)28-12-16(20)21/h4-10H,12H2,1-3H3
InChIKey
SCYMLHAVXFWPRU-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-2-methoxy-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 196.4
[M+Na]+ 413.09304 208.8
[M-H]- 389.09654 202.1
[M+NH4]+ 408.13764 207.9
[M+K]+ 429.06698 200.2
[M+H-H2O]+ 373.10108 181.2
[M+HCOO]- 435.10202 207.1
[M+CH3COO]- 449.11767 204.8
[M+Na-2H]- 411.07849 198.3
[M]+ 390.10327 197.3
[M]- 390.10437 197.3
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.