CID 9567546

4-benzyloxy-2-formylquinoline thiosemicarbazone

Structural Information

Molecular Formula
C18H16N4OS
SMILES
C1=CC=C(C=C1)COC2=CC(=NC3=CC=CC=C32)/C=N/NC(=S)N
InChI
InChI=1S/C18H16N4OS/c19-18(24)22-20-11-14-10-17(15-8-4-5-9-16(15)21-14)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H3,19,22,24)/b20-11+
InChIKey
LBGYDAMWVBMLBM-RGVLZGJSSA-N
Compound name
[(E)-(4-phenylmethoxyquinolin-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.111776 174.6
[M+Na]+ 359.093718 181.2
[M-H]- 335.097224 181.2
[M+NH4]+ 354.138323 187.7
[M+K]+ 375.067658 174.8
[M+H-H2O]+ 319.101760 165.1
[M+HCOO]- 381.102701 194.5
[M+CH3COO]- 395.118351 184.8
[M+Na-2H]- 357.079166 180.4
[M]+ 336.10395142 175.5
[M]- 336.10504858 175.5
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.