CID 9553131

4-((4-chlorobenzyl)oxy)-3-ethoxybenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C19H22ClN3O2S
SMILES
CCNC(=S)N/N=C/C1=CC(=C(C=C1)OCC2=CC=C(C=C2)Cl)OCC
InChI
InChI=1S/C19H22ClN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)/b22-12+
InChIKey
FUNSOHLKQFKQJG-WSDLNYQXSA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.11212 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11940 192.2
[M+Na]+ 414.10134 198.1
[M-H]- 390.10484 199.7
[M+NH4]+ 409.14594 204.9
[M+K]+ 430.07528 191.6
[M+H-H2O]+ 374.10938 183.7
[M+HCOO]- 436.11032 209.3
[M+CH3COO]- 450.12597 226.4
[M+Na-2H]- 412.08679 193.2
[M]+ 391.11157 198.7
[M]- 391.11267 198.7
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.