CID 18536976

175202-48-9

Structural Information

Molecular Formula

C₈H₇NO₂S₂

SMILES

COC(=O)C1=CC(=C(S1)SC)C#N

InChI

InChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3

InChIKey

MJOQLNYXSSXZDJ-UHFFFAOYSA-N

Compound name

methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 212.99182 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]+	213.99910	151.3
[M+Na]+	235.98104	163.3
[M-H]-	211.98454	156.4
[M+NH4]+	231.02564	171.1
[M+K]+	251.95498	160.6
[M+H-H2O]+	195.98908	140.0
[M+HCOO]-	257.99002	162.4
[M+CH3COO]-	272.00567	195.7
[M+Na-2H]-	233.96649	149.9
[M]+	212.99127	151.7
[M]-	212.99237	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe