CID 596903

Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CC1=C(SC(=C1C#N)N)C(=O)OC
InChI
InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChIKey
PDDIXJQTRLVRCG-UHFFFAOYSA-N
Compound name
methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

51
Patents

196.03065 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 146.4
[M+Na]+ 219.019868 157.8
[M-H]- 195.023374 150.8
[M+NH4]+ 214.064473 166.0
[M+K]+ 234.993808 155.7
[M+H-H2O]+ 179.027910 134.6
[M+HCOO]- 241.028851 162.9
[M+CH3COO]- 255.044501 196.4
[M+Na-2H]- 217.005316 145.7
[M]+ 196.03010142 144.3
[M]- 196.03119858 144.3
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