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]+ 337.11178 174.6
[M+Na]+ 359.09372 181.2
[M-H]- 335.09722 181.2
[M+NH4]+ 354.13832 187.7
[M+K]+ 375.06766 174.8
[M+H-H2O]+ 319.10176 165.1
[M+HCOO]- 381.10270 194.5
[M+CH3COO]- 395.11835 184.8
[M+Na-2H]- 357.07917 180.4
[M]+ 336.10395 175.5
[M]- 336.10505 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.