CID 49767672

2-ethyl-3-[(e)-2-quinolylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C13H14N4S
SMILES
CCS/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C13H14N4S/c1-2-18-13(14)17-15-9-11-8-7-10-5-3-4-6-12(10)16-11/h3-9H,2H2,1H3,(H2,14,17)/b15-9+
InChIKey
ZIISLBLMMGOSCD-OQLLNIDSSA-N
Compound name
ethyl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 155.6
[M+Na]+ 281.08312 162.8
[M-H]- 257.08662 160.6
[M+NH4]+ 276.12772 173.0
[M+K]+ 297.05706 158.4
[M+H-H2O]+ 241.09116 147.2
[M+HCOO]- 303.09210 176.9
[M+CH3COO]- 317.10775 204.6
[M+Na-2H]- 279.06857 161.8
[M]+ 258.09335 157.1
[M]- 258.09445 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.