CID 119054384

7-hydroxythieno[3,2-b]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C8H4N2OS
SMILES
C1=CNC2=C(C1=O)SC(=C2)C#N
InChI
InChI=1S/C8H4N2OS/c9-4-5-3-6-8(12-5)7(11)1-2-10-6/h1-3H,(H,10,11)
InChIKey
NBLPKZQKXSTDKG-UHFFFAOYSA-N
Compound name
7-oxo-4H-thieno[3,2-b]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.00444 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.011716 140.3
[M+Na]+ 198.993658 154.8
[M-H]- 174.997164 143.4
[M+NH4]+ 194.038263 160.4
[M+K]+ 214.967598 149.2
[M+H-H2O]+ 159.001700 128.6
[M+HCOO]- 221.002641 156.3
[M+CH3COO]- 235.018291 153.3
[M+Na-2H]- 196.979106 144.7
[M]+ 176.00389142 138.1
[M]- 176.00498858 138.1
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.