CID 45054856

4-[(4-chlorobenzyl)oxy]-3-ethoxybenzaldehyde semicarbazone

Structural Information

Molecular Formula
C17H18ClN3O3
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)N)OCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H18ClN3O3/c1-2-23-16-9-13(10-20-21-17(19)22)5-8-15(16)24-11-12-3-6-14(18)7-4-12/h3-10H,2,11H2,1H3,(H3,19,21,22)/b20-10+
InChIKey
NQMLBIZKRLZRRJ-KEBDBYFISA-N
Compound name
[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.10367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11095 180.6
[M+Na]+ 370.09289 187.4
[M-H]- 346.09639 188.1
[M+NH4]+ 365.13749 194.2
[M+K]+ 386.06683 182.8
[M+H-H2O]+ 330.10093 172.2
[M+HCOO]- 392.10187 203.4
[M+CH3COO]- 406.11752 219.3
[M+Na-2H]- 368.07834 183.8
[M]+ 347.10312 185.0
[M]- 347.10422 185.0
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.