CID 296105

40448-85-9

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

CCSC(=O)N1C(C=CC2=C1C=CC(=C2)OC)C#N

InChI

InChI=1S/C14H14N2O2S/c1-3-19-14(17)16-11(9-15)5-4-10-8-12(18-2)6-7-13(10)16/h4-8,11H,3H2,1-2H3

InChIKey

RRBZCSKOQKCQJF-UHFFFAOYSA-N

Compound name

S-ethyl 2-cyano-6-methoxy-2H-quinoline-1-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 274.0776 Da
Monoisotopic Mass: 2.9
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]+	275.08488	163.8
[M+Na]+	297.06682	174.5
[M-H]-	273.07032	166.8
[M+NH4]+	292.11142	179.1
[M+K]+	313.04076	169.6
[M+H-H2O]+	257.07486	150.7
[M+HCOO]-	319.07580	175.3
[M+CH3COO]-	333.09145	208.3
[M+Na-2H]-	295.05227	165.4
[M]+	274.07705	162.6
[M]-	274.07815	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe