CID 3040318

52030-17-8

Structural Information

Molecular Formula
C16H25ClN2O
SMILES
CCCC(CCC)C(C)NC(=O)NC1=CC(=CC=C1)Cl
InChI
InChI=1S/C16H25ClN2O/c1-4-7-13(8-5-2)12(3)18-16(20)19-15-10-6-9-14(17)11-15/h6,9-13H,4-5,7-8H2,1-3H3,(H2,18,19,20)
InChIKey
RPDRHXGBODZXSG-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(3-propylhexan-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16553 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.17281 174.5
[M+Na]+ 319.15475 178.6
[M-H]- 295.15825 177.2
[M+NH4]+ 314.19935 190.2
[M+K]+ 335.12869 174.3
[M+H-H2O]+ 279.16279 168.1
[M+HCOO]- 341.16373 191.8
[M+CH3COO]- 355.17938 209.5
[M+Na-2H]- 317.14020 174.5
[M]+ 296.16498 176.7
[M]- 296.16608 176.7
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.