CID 571572

Thionicotinic acid

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=CC(=CN=C1)C(=O)S
InChI
InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey
OWDHSOUPMJJTFN-UHFFFAOYSA-N
Compound name
pyridine-3-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

202
Patents

139.00919 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 123.3
[M+Na]+ 161.998408 132.3
[M-H]- 138.001914 126.2
[M+NH4]+ 157.043013 144.2
[M+K]+ 177.972348 130.5
[M+H-H2O]+ 122.006450 117.4
[M+HCOO]- 184.007391 141.7
[M+CH3COO]- 198.023041 170.8
[M+Na-2H]- 159.983856 128.5
[M]+ 139.00864142 124.9
[M]- 139.00973858 124.9
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