CID 4962422

674773-12-7

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₄S

SMILES

COC(=O)CC1=C(SC(=C1C#N)N)C(=O)OC

InChI

InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3

InChIKey

BLYLWUDQKYBGJD-UHFFFAOYSA-N

Compound name

methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 43
Patents: 254.03613 Da
Monoisotopic Mass: 1.5
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]+	255.043406	160.5
[M+Na]+	277.025348	170.7
[M-H]-	253.028854	164.5
[M+NH4]+	272.069953	177.7
[M+K]+	292.999288	169.2
[M+H-H2O]+	237.033390	148.1
[M+HCOO]-	299.034331	176.1
[M+CH3COO]-	313.049981	205.0
[M+Na-2H]-	275.010796	158.2
[M]+	254.03558142	160.3
[M]-	254.03667858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe