CID 19350977

2-(hydroxymethyl)thiophene-3-carbonitrile

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=CSC(=C1C#N)CO
InChI
InChI=1S/C6H5NOS/c7-3-5-1-2-9-6(5)4-8/h1-2,8H,4H2
InChIKey
RLQNJSGRXONSHV-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

139.00919 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 131.0
[M+Na]+ 161.998408 142.8
[M-H]- 138.001914 134.6
[M+NH4]+ 157.043013 152.6
[M+K]+ 177.972348 140.0
[M+H-H2O]+ 122.006450 119.9
[M+HCOO]- 184.007391 147.4
[M+CH3COO]- 198.023041 181.6
[M+Na-2H]- 159.983856 133.7
[M]+ 139.00864142 127.8
[M]- 139.00973858 127.8
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