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]+ 140.01647 133.3
[M+Na]+ 161.99841 144.0
[M-H]- 138.00191 136.5
[M+NH4]+ 157.04301 154.4
[M+K]+ 177.97235 141.5
[M+H-H2O]+ 122.00645 121.9
[M+HCOO]- 184.00739 148.7
[M+CH3COO]- 198.02304 181.3
[M+Na-2H]- 159.98386 135.4
[M]+ 139.00864 129.1
[M]- 139.00974 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.