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

187
Patents

151.00919 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.016466 135.6
[M+Na]+ 173.998408 147.4
[M-H]- 150.001914 140.3
[M+NH4]+ 169.043013 157.2
[M+K]+ 189.972348 144.9
[M+H-H2O]+ 134.006450 124.1
[M+HCOO]- 196.007391 152.2
[M+CH3COO]- 210.023041 186.6
[M+Na-2H]- 171.983856 137.1
[M]+ 151.00864142 133.2
[M]- 151.00973858 133.2
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