CID 437587

2-(2-pyridyl)isothiourea n-oxide hydrochloride

Structural Information

Molecular Formula
C6H7N3OS
SMILES
C1=CC=[N+](C(=C1)SC(=N)N)[O-]
InChI
InChI=1S/C6H7N3OS/c7-6(8)11-5-3-1-2-4-9(5)10/h1-4H,(H3,7,8)
InChIKey
UQSKEICXKWTJDF-UHFFFAOYSA-N
Compound name
(1-oxidopyridin-1-ium-2-yl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

169.03099 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.038266 128.5
[M+Na]+ 192.020208 135.8
[M-H]- 168.023714 129.5
[M+NH4]+ 187.064813 146.3
[M+K]+ 207.994148 127.5
[M+H-H2O]+ 152.028250 126.9
[M+HCOO]- 214.029191 147.2
[M+CH3COO]- 228.044841 169.6
[M+Na-2H]- 190.005656 134.5
[M]+ 169.03044142 123.6
[M]- 169.03153858 123.6
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.