CID 721260

113858-90-5

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C

InChI

InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15)12-6(8)2/h4H,3H2,1-2H3,(H,12,15)

InChIKey

YMUNSRSFLNLDAF-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 2
Patents: 222.0463 Da
Monoisotopic Mass: 1.0
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]+	223.05358	150.0
[M+Na]+	245.03552	161.1
[M-H]-	221.03902	151.9
[M+NH4]+	240.08012	165.7
[M+K]+	261.00946	157.5
[M+H-H2O]+	205.04356	137.5
[M+HCOO]-	267.04450	162.7
[M+CH3COO]-	281.06015	197.2
[M+Na-2H]-	243.02097	150.6
[M]+	222.04575	147.5
[M]-	222.04685	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe