CID 3002235

2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide

Structural Information

Molecular Formula
C9H12N2O2S2
SMILES
C1=CN=C(C=C1C(=S)N)SCC(CO)O
InChI
InChI=1S/C9H12N2O2S2/c10-9(14)6-1-2-11-8(3-6)15-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H2,10,14)
InChIKey
IPBPIZISKMZUEH-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.03403 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04131 149.0
[M+Na]+ 267.02325 154.9
[M-H]- 243.02675 147.4
[M+NH4]+ 262.06785 163.5
[M+K]+ 282.99719 149.0
[M+H-H2O]+ 227.03129 142.5
[M+HCOO]- 289.03223 156.9
[M+CH3COO]- 303.04788 187.8
[M+Na-2H]- 265.00870 147.9
[M]+ 244.03348 147.9
[M]- 244.03458 147.9
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.