CID 466894

S-ethyl 2-cyano-2h-quinoline-1-carbothioate

Structural Information

Molecular Formula
C13H12N2OS
SMILES
CCSC(=O)N1C(C=CC2=CC=CC=C21)C#N
InChI
InChI=1S/C13H12N2OS/c1-2-17-13(16)15-11(9-14)8-7-10-5-3-4-6-12(10)15/h3-8,11H,2H2,1H3
InChIKey
BFRDIIQYDQYHMR-UHFFFAOYSA-N
Compound name
S-ethyl 2-cyano-2H-quinoline-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

244.06703 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07431 157.4
[M+Na]+ 267.05625 168.1
[M-H]- 243.05975 160.4
[M+NH4]+ 262.10085 173.8
[M+K]+ 283.03019 162.7
[M+H-H2O]+ 227.06429 144.5
[M+HCOO]- 289.06523 169.1
[M+CH3COO]- 303.08088 202.7
[M+Na-2H]- 265.04170 160.0
[M]+ 244.06648 154.4
[M]- 244.06758 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.