CID 675983

5-acetyl-2-amino-4-methylthiophene-3-carbonitrile

Structural Information

Molecular Formula
C8H8N2OS
SMILES
CC1=C(SC(=C1C#N)N)C(=O)C
InChI
InChI=1S/C8H8N2OS/c1-4-6(3-9)8(10)12-7(4)5(2)11/h10H2,1-2H3
InChIKey
QEDQQHKOQMBSJG-UHFFFAOYSA-N
Compound name
5-acetyl-2-amino-4-methylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.03574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04302 143.6
[M+Na]+ 203.02496 155.2
[M-H]- 179.02846 148.0
[M+NH4]+ 198.06956 163.9
[M+K]+ 218.99890 152.6
[M+H-H2O]+ 163.03300 132.0
[M+HCOO]- 225.03394 160.0
[M+CH3COO]- 239.04959 195.1
[M+Na-2H]- 201.01041 142.8
[M]+ 180.03519 140.4
[M]- 180.03629 140.4
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