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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.