CID 3033281

Isonicotinamide, thio-, 1-oxide

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]+ 155.027356 125.8
[M+Na]+ 177.009298 134.0
[M-H]- 153.012804 126.9
[M+NH4]+ 172.053903 144.5
[M+K]+ 192.983238 126.0
[M+H-H2O]+ 137.017340 124.7
[M+HCOO]- 199.018281 143.6
[M+CH3COO]- 213.033931 165.6
[M+Na-2H]- 174.994746 131.1
[M]+ 154.01953142 121.8
[M]- 154.02062858 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.