CID 55163473

3-hydroxy-2-(thiophen-2-ylmethyl)propanenitrile

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1=CSC(=C1)CC(CO)C#N
InChI
InChI=1S/C8H9NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4,6H2
InChIKey
VLGGRPUWGPUWSJ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-3-thiophen-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.04048 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 141.0
[M+Na]+ 190.02970 151.0
[M-H]- 166.03320 143.9
[M+NH4]+ 185.07430 161.2
[M+K]+ 206.00364 148.0
[M+H-H2O]+ 150.03774 129.3
[M+HCOO]- 212.03868 155.9
[M+CH3COO]- 226.05433 186.7
[M+Na-2H]- 188.01515 142.3
[M]+ 167.03993 137.5
[M]- 167.04103 137.5
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.