CID 3087569

Brn 4276989

Structural Information

Molecular Formula
C23H18N2O3S
SMILES
CCCOC1=C(C(=C2CSC3=CC=CC=C3C2=N1)C4=CC5=C(C=C4)OCO5)C#N
InChI
InChI=1S/C23H18N2O3S/c1-2-9-26-23-16(11-24)21(14-7-8-18-19(10-14)28-13-27-18)17-12-29-20-6-4-3-5-15(20)22(17)25-23/h3-8,10H,2,9,12-13H2,1H3
InChIKey
VROYHATVMBVGDA-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2-propoxy-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.10382 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11110 196.1
[M+Na]+ 425.09304 209.2
[M-H]- 401.09654 203.1
[M+NH4]+ 420.13764 207.3
[M+K]+ 441.06698 200.9
[M+H-H2O]+ 385.10108 181.9
[M+HCOO]- 447.10202 204.7
[M+CH3COO]- 461.11767 204.7
[M+Na-2H]- 423.07849 198.1
[M]+ 402.10327 196.7
[M]- 402.10437 196.7
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.