CID 45051116

N-benzyl-n-(tert-butyl)-n'-(3-chlorophenyl)urea

Structural Information

Molecular Formula
C18H21ClN2O
SMILES
CC(C)(C)N(CC1=CC=CC=C1)C(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H21ClN2O/c1-18(2,3)21(13-14-8-5-4-6-9-14)17(22)20-16-11-7-10-15(19)12-16/h4-12H,13H2,1-3H3,(H,20,22)
InChIKey
MTJGCDJZJZHMAV-UHFFFAOYSA-N
Compound name
1-benzyl-1-tert-butyl-3-(3-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13425 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14153 176.2
[M+Na]+ 339.12347 181.9
[M-H]- 315.12697 183.8
[M+NH4]+ 334.16807 191.6
[M+K]+ 355.09741 177.5
[M+H-H2O]+ 299.13151 168.7
[M+HCOO]- 361.13245 195.1
[M+CH3COO]- 375.14810 212.4
[M+Na-2H]- 337.10892 180.4
[M]+ 316.13370 178.7
[M]- 316.13480 178.7
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.