CID 490050

4,6-diamino-3-(4-hydroxy-6-iodo-2-methyl-3-quinolyl)thieno[2,3-b]pyridine-5-carbonitrile

Structural Information

Molecular Formula
C18H12IN5OS
SMILES
CC1=C(C(=O)C2=C(N1)C=CC(=C2)I)C3=CSC4=C3C(=C(C(=N4)N)C#N)N
InChI
InChI=1S/C18H12IN5OS/c1-7-13(16(25)9-4-8(19)2-3-12(9)23-7)11-6-26-18-14(11)15(21)10(5-20)17(22)24-18/h2-4,6H,1H3,(H,23,25)(H4,21,22,24)
InChIKey
OVZAWXOORDYRPN-UHFFFAOYSA-N
Compound name
4,6-diamino-3-(6-iodo-2-methyl-4-oxo-1H-quinolin-3-yl)thieno[2,3-b]pyridine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.98074 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.98802 201.8
[M+Na]+ 495.96996 209.9
[M-H]- 471.97346 199.1
[M+NH4]+ 491.01456 209.3
[M+K]+ 511.94390 205.3
[M+H-H2O]+ 455.97800 185.1
[M+HCOO]- 517.97894 209.9
[M+CH3COO]- 531.99459 206.2
[M+Na-2H]- 493.95541 191.4
[M]+ 472.98019 196.2
[M]- 472.98129 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.