CID 49767669

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

Structural Information

Molecular Formula
C15H18N4S
SMILES
CCCCS/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C15H18N4S/c1-2-3-10-20-15(16)19-17-11-13-9-8-12-6-4-5-7-14(12)18-13/h4-9,11H,2-3,10H2,1H3,(H2,16,19)/b17-11+
InChIKey
BXFWEKCFEZEQIW-GZTJUZNOSA-N
Compound name
butyl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13248 164.3
[M+Na]+ 309.11442 170.5
[M-H]- 285.11792 168.9
[M+NH4]+ 304.15902 180.5
[M+K]+ 325.08836 165.7
[M+H-H2O]+ 269.12246 155.5
[M+HCOO]- 331.12340 184.9
[M+CH3COO]- 345.13905 210.6
[M+Na-2H]- 307.09987 169.5
[M]+ 286.12465 166.5
[M]- 286.12575 166.5
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.