CID 200707

2-pyridinemethanethiol, 1-oxide, hydrochloride

Structural Information

Molecular Formula
C6H7NOS
SMILES
C1=CC=[N+](C(=C1)CS)[O-]
InChI
InChI=1S/C6H7NOS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey
PODQOUXRAPIHHY-UHFFFAOYSA-N
Compound name
(1-oxidopyridin-1-ium-2-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

141.02484 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.032116 123.2
[M+Na]+ 164.014058 132.4
[M-H]- 140.017564 125.0
[M+NH4]+ 159.058663 143.4
[M+K]+ 179.987998 125.4
[M+H-H2O]+ 124.022100 122.5
[M+HCOO]- 186.023041 141.6
[M+CH3COO]- 200.038691 162.4
[M+Na-2H]- 161.999506 130.1
[M]+ 141.02429142 122.4
[M]- 141.02538858 122.4
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