CID 3087568

Brn 4274818

Structural Information

Molecular Formula
C21H15ClN2O2S
SMILES
COC1=CC=CC=C1C2=C3CSC4=C(C3=NC(=C2C#N)OC)C=C(C=C4)Cl
InChI
InChI=1S/C21H15ClN2O2S/c1-25-17-6-4-3-5-13(17)19-15(10-23)21(26-2)24-20-14-9-12(22)7-8-18(14)27-11-16(19)20/h3-9H,11H2,1-2H3
InChIKey
DJEGVKQKRUHCKN-UHFFFAOYSA-N
Compound name
9-chloro-2-methoxy-4-(2-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0543 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06158 194.9
[M+Na]+ 417.04352 208.9
[M-H]- 393.04702 200.9
[M+NH4]+ 412.08812 207.5
[M+K]+ 433.01746 198.7
[M+H-H2O]+ 377.05156 181.0
[M+HCOO]- 439.05250 201.9
[M+CH3COO]- 453.06815 203.8
[M+Na-2H]- 415.02897 196.9
[M]+ 394.05375 196.6
[M]- 394.05485 196.6
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.