CID 11709249

Cumyluron

Structural Information

Molecular Formula
C17H19ClN2O
SMILES
CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl
InChI
InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
InChIKey
VYNOULHXXDFBLU-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18842
Patents

302.1186 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12588 171.6
[M+Na]+ 325.10782 177.5
[M-H]- 301.11132 177.8
[M+NH4]+ 320.15242 186.8
[M+K]+ 341.08176 171.8
[M+H-H2O]+ 285.11586 164.4
[M+HCOO]- 347.11680 190.3
[M+CH3COO]- 361.13245 206.8
[M+Na-2H]- 323.09327 177.0
[M]+ 302.11805 172.5
[M]- 302.11915 172.5
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

patents stripe