CID 7728677

4-(benzyloxy)benzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C17H19N3OS/c1-2-18-17(22)20-19-12-14-8-10-16(11-9-14)21-13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H2,18,20,22)/b19-12+
InChIKey
UDCXBMVJCUUPMR-XDHOZWIPSA-N
Compound name
1-ethyl-3-[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 172.4
[M+Na]+ 336.11410 177.1
[M-H]- 312.11760 179.7
[M+NH4]+ 331.15870 187.0
[M+K]+ 352.08804 171.9
[M+H-H2O]+ 296.12214 163.2
[M+HCOO]- 358.12308 194.6
[M+CH3COO]- 372.13873 212.5
[M+Na-2H]- 334.09955 176.2
[M]+ 313.12433 173.9
[M]- 313.12543 173.9
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.