CID 3077808

Brn 4277017

Structural Information

Molecular Formula
C22H17ClN2O3S
SMILES
COC1=C(C=C(C=C1)C2=C3CSC4=C(C3=NC(=C2C#N)OC)C=C(C=C4)Cl)OC
InChI
InChI=1S/C22H17ClN2O3S/c1-26-17-6-4-12(8-18(17)27-2)20-15(10-24)22(28-3)25-21-14-9-13(23)5-7-19(14)29-11-16(20)21/h4-9H,11H2,1-3H3
InChIKey
LWERPPCFCWSRBF-UHFFFAOYSA-N
Compound name
9-chloro-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

424.06485 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.07213 201.4
[M+Na]+ 447.05407 215.2
[M-H]- 423.05757 207.4
[M+NH4]+ 442.09867 212.9
[M+K]+ 463.02801 205.9
[M+H-H2O]+ 407.06211 187.3
[M+HCOO]- 469.06305 208.1
[M+CH3COO]- 483.07870 209.9
[M+Na-2H]- 445.03952 202.5
[M]+ 424.06430 204.9
[M]- 424.06540 204.9
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.