CID 610877

23903-46-0

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S

SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)C

InChI

InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3

InChIKey

NCCMCRFYSZRBBG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 210.0463 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.05358	150.2
[M+Na]+	233.03552	161.3
[M-H]-	209.03902	154.4
[M+NH4]+	228.08012	169.4
[M+K]+	249.00946	159.0
[M+H-H2O]+	193.04356	138.3
[M+HCOO]-	255.04450	166.5
[M+CH3COO]-	269.06015	199.0
[M+Na-2H]-	231.02097	149.2
[M]+	210.04575	148.5
[M]-	210.04685	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe