CID 54708532

844499-71-4

Structural Information

Molecular Formula
C20H12N2O3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O
InChI
InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
InChIKey
CTESJDQKVOEUOY-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

168
References

187
Patents

360.05685 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06413 195.7
[M+Na]+ 383.04607 210.0
[M-H]- 359.04957 201.2
[M+NH4]+ 378.09067 207.3
[M+K]+ 399.02001 199.4
[M+H-H2O]+ 343.05411 182.2
[M+HCOO]- 405.05505 207.8
[M+CH3COO]- 419.07070 204.5
[M+Na-2H]- 381.03152 195.1
[M]+ 360.05630 193.0
[M]- 360.05740 193.0
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

patents stripe