CID 55163473

906075-48-7

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]+ 168.047756 141.0
[M+Na]+ 190.029698 151.0
[M-H]- 166.033204 143.9
[M+NH4]+ 185.074303 161.2
[M+K]+ 206.003638 148.0
[M+H-H2O]+ 150.037740 129.3
[M+HCOO]- 212.038681 155.9
[M+CH3COO]- 226.054331 186.7
[M+Na-2H]- 188.015146 142.3
[M]+ 167.03993142 137.5
[M]- 167.04102858 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

patents stripe