CID 477651

2-(2,3-dihydroxypropylthio)pyridine-4-carbonitrile

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
C1=CN=C(C=C1C#N)SCC(CO)O
InChI
InChI=1S/C9H10N2O2S/c10-4-7-1-2-11-9(3-7)14-6-8(13)5-12/h1-3,8,12-13H,5-6H2
InChIKey
YRCNJFSENOABRV-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

210.0463 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 146.7
[M+Na]+ 233.03552 155.8
[M-H]- 209.03902 146.8
[M+NH4]+ 228.08012 161.8
[M+K]+ 249.00946 152.6
[M+H-H2O]+ 193.04356 134.1
[M+HCOO]- 255.04450 158.2
[M+CH3COO]- 269.06015 192.2
[M+Na-2H]- 231.02097 148.8
[M]+ 210.04575 142.9
[M]- 210.04685 142.9
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

No patent data available for this compound.