CID 3077807

Brn 4276560

Structural Information

Molecular Formula
C21H15ClN2O3S
SMILES
COC1=C(C=C(C=C1)C2=C3CSC4=C(C3=NC(=C2C#N)OC)C=C(C=C4)Cl)O
InChI
InChI=1S/C21H15ClN2O3S/c1-26-17-5-3-11(7-16(17)25)19-14(9-23)21(27-2)24-20-13-8-12(22)4-6-18(13)28-10-15(19)20/h3-8,25H,10H2,1-2H3
InChIKey
GOOBOXWGIKOGEB-UHFFFAOYSA-N
Compound name
9-chloro-4-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0492 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05648 198.1
[M+Na]+ 433.03842 212.0
[M-H]- 409.04192 203.1
[M+NH4]+ 428.08302 209.5
[M+K]+ 449.01236 202.2
[M+H-H2O]+ 393.04646 184.7
[M+HCOO]- 455.04740 203.8
[M+CH3COO]- 469.06305 206.4
[M+Na-2H]- 431.02387 199.3
[M]+ 410.04865 199.8
[M]- 410.04975 199.8
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.