CID 768108

1-(3,4-dichloro-phenyl)-3-(4-isopropyl-phenyl)-urea

Structural Information

Molecular Formula
C16H16Cl2N2O
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H16Cl2N2O/c1-10(2)11-3-5-12(6-4-11)19-16(21)20-13-7-8-14(17)15(18)9-13/h3-10H,1-2H3,(H2,19,20,21)
InChIKey
OVKTVOZVCAFCDU-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-3-(4-propan-2-ylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06396 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07124 173.3
[M+Na]+ 345.05318 181.2
[M-H]- 321.05668 179.5
[M+NH4]+ 340.09778 188.6
[M+K]+ 361.02712 174.7
[M+H-H2O]+ 305.06122 167.3
[M+HCOO]- 367.06216 187.9
[M+CH3COO]- 381.07781 210.9
[M+Na-2H]- 343.03863 175.1
[M]+ 322.06341 176.1
[M]- 322.06451 176.1
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.