CID 897033

N-(1,3-benzodioxol-5-yl)-n'-(3-chlorophenyl)urea

Structural Information

Molecular Formula
C14H11ClN2O3
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H11ClN2O3/c15-9-2-1-3-10(6-9)16-14(18)17-11-4-5-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)
InChIKey
WOQALLDWGMKWRR-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

290.0458 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.053076 164.4
[M+Na]+ 313.035018 172.4
[M-H]- 289.038524 173.5
[M+NH4]+ 308.079623 180.2
[M+K]+ 329.008958 169.8
[M+H-H2O]+ 273.043060 158.0
[M+HCOO]- 335.044001 183.3
[M+CH3COO]- 349.059651 176.8
[M+Na-2H]- 311.020466 171.0
[M]+ 290.04525142 167.5
[M]- 290.04634858 167.5
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

No patent data available for this compound.