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]+ 211.053576 146.7
[M+Na]+ 233.035518 155.8
[M-H]- 209.039024 146.8
[M+NH4]+ 228.080123 161.8
[M+K]+ 249.009458 152.6
[M+H-H2O]+ 193.043560 134.1
[M+HCOO]- 255.044501 158.2
[M+CH3COO]- 269.060151 192.2
[M+Na-2H]- 231.020966 148.8
[M]+ 210.04575142 142.9
[M]- 210.04684858 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.