CID 5000980

3-(4-chlorophenyl)-1,1-diallylurea

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
C=CCN(CC=C)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H15ClN2O/c1-3-9-16(10-4-2)13(17)15-12-7-5-11(14)6-8-12/h3-8H,1-2,9-10H2,(H,15,17)
InChIKey
VYCAHPBJVVVEBW-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-bis(prop-2-enyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.0873 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 157.9
[M+Na]+ 273.07652 164.5
[M-H]- 249.08002 162.5
[M+NH4]+ 268.12112 176.1
[M+K]+ 289.05046 160.0
[M+H-H2O]+ 233.08456 151.8
[M+HCOO]- 295.08550 179.0
[M+CH3COO]- 309.10115 200.4
[M+Na-2H]- 271.06197 161.3
[M]+ 250.08675 160.1
[M]- 250.08785 160.1
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