CID 3033281

63919-16-4

Structural Information

Molecular Formula
C6H6N2OS
SMILES
C1=C[N+](=CC=C1C(=S)N)[O-]
InChI
InChI=1S/C6H6N2OS/c7-6(10)5-1-3-8(9)4-2-5/h1-4H,(H2,7,10)
InChIKey
QXWRJQUCWGFCGJ-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.02008 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.02736 125.8
[M+Na]+ 177.00930 134.0
[M-H]- 153.01280 126.9
[M+NH4]+ 172.05390 144.5
[M+K]+ 192.98324 126.0
[M+H-H2O]+ 137.01734 124.7
[M+HCOO]- 199.01828 143.6
[M+CH3COO]- 213.03393 165.6
[M+Na-2H]- 174.99475 131.1
[M]+ 154.01953 121.8
[M]- 154.02063 121.8
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.