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

5
Patents

180.03574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 143.6
[M+Na]+ 203.024958 155.2
[M-H]- 179.028464 148.0
[M+NH4]+ 198.069563 163.9
[M+K]+ 218.998898 152.6
[M+H-H2O]+ 163.033000 132.0
[M+HCOO]- 225.033941 160.0
[M+CH3COO]- 239.049591 195.1
[M+Na-2H]- 201.010406 142.8
[M]+ 180.03519142 140.4
[M]- 180.03628858 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