CID 7728681

4-[(4-chlorobenzyl)oxy]-3-methoxybenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C18H20ClN3O2S
SMILES
CCNC(=S)N/N=C/C1=CC(=C(C=C1)OCC2=CC=C(C=C2)Cl)OC
InChI
InChI=1S/C18H20ClN3O2S/c1-3-20-18(25)22-21-11-14-6-9-16(17(10-14)23-2)24-12-13-4-7-15(19)8-5-13/h4-11H,3,12H2,1-2H3,(H2,20,22,25)/b21-11+
InChIKey
BDFYTTLGSYXBEF-SRZZPIQSSA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.09647 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10375 187.9
[M+Na]+ 400.08569 194.3
[M-H]- 376.08919 195.6
[M+NH4]+ 395.13029 201.2
[M+K]+ 416.05963 188.0
[M+H-H2O]+ 360.09373 179.6
[M+HCOO]- 422.09467 205.4
[M+CH3COO]- 436.11032 223.5
[M+Na-2H]- 398.07114 189.4
[M]+ 377.09592 194.1
[M]- 377.09702 194.1
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.