CID 2747565

5-acetylthiophene-2-carbonitrile

Structural Information

Molecular Formula
C7H5NOS
SMILES
CC(=O)C1=CC=C(S1)C#N
InChI
InChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
InChIKey
VSHPLUBHIUFLES-UHFFFAOYSA-N
Compound name
5-acetylthiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

181
Patents

151.00919 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.01647 126.5
[M+Na]+ 173.99841 137.2
[M+NH4]+ 169.04301 132.1
[M+K]+ 189.97235 128.8
[M-H]- 150.00191 120.8
[M+Na-2H]- 171.98386 129.5
[M]+ 151.00864 125.9
[M]- 151.00974 125.9
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

patents stripe