CID 383365

175599-83-4

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

CCOC(=O)C1CCCC2=C1C(=C(S2)N)C#N

InChI

InChI=1S/C12H14N2O2S/c1-2-16-12(15)7-4-3-5-9-10(7)8(6-13)11(14)17-9/h7H,2-5,14H2,1H3

InChIKey

BHUBUJRJDMFTKE-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 250.0776 Da
Monoisotopic Mass: 2.5
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]+	251.08488	161.4
[M+Na]+	273.06682	171.6
[M-H]-	249.07032	165.5
[M+NH4]+	268.11142	180.0
[M+K]+	289.04076	166.9
[M+H-H2O]+	233.07486	149.9
[M+HCOO]-	295.07580	174.4
[M+CH3COO]-	309.09145	205.4
[M+Na-2H]-	271.05227	160.6
[M]+	250.07705	157.5
[M]-	250.07815	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe