CID 11105436

(2s)-2-hydroxy-2-(thiophen-3-yl)acetonitrile

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=CSC=C1[C@@H](C#N)O
InChI
InChI=1S/C6H5NOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4,6,8H/t6-/m1/s1
InChIKey
VQBQLZSERGUMHI-ZCFIWIBFSA-N
Compound name
(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.00919 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 133.3
[M+Na]+ 161.998408 144.0
[M-H]- 138.001914 136.5
[M+NH4]+ 157.043013 154.4
[M+K]+ 177.972348 141.5
[M+H-H2O]+ 122.006450 121.9
[M+HCOO]- 184.007391 148.7
[M+CH3COO]- 198.023041 181.3
[M+Na-2H]- 159.983856 135.4
[M]+ 139.00864142 129.1
[M]- 139.00973858 129.1
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.