CID 727786

1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

Structural Information

Molecular Formula
C17H19ClN2O3
SMILES
COC1=C(C=C(C=C1)CCNC(=O)NC2=CC=C(C=C2)Cl)OC
InChI
InChI=1S/C17H19ClN2O3/c1-22-15-8-3-12(11-16(15)23-2)9-10-19-17(21)20-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKey
KHGLUQBJFCWTSP-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

334.10843 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.115706 177.1
[M+Na]+ 357.097648 184.1
[M-H]- 333.101154 183.8
[M+NH4]+ 352.142253 191.4
[M+K]+ 373.071588 179.5
[M+H-H2O]+ 317.105690 169.4
[M+HCOO]- 379.106631 197.9
[M+CH3COO]- 393.122281 213.0
[M+Na-2H]- 355.083096 180.5
[M]+ 334.10788142 182.2
[M]- 334.10897858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe