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

8
Patents

139.00919 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.01647 131.0
[M+Na]+ 161.99841 142.8
[M-H]- 138.00191 134.6
[M+NH4]+ 157.04301 152.6
[M+K]+ 177.97235 140.0
[M+H-H2O]+ 122.00645 119.9
[M+HCOO]- 184.00739 147.4
[M+CH3COO]- 198.02304 181.6
[M+Na-2H]- 159.98386 133.7
[M]+ 139.00864 127.8
[M]- 139.00974 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