CID 5161985

N-(4-chlorophenyl)-n'-heptylurea

Structural Information

Molecular Formula
C14H21ClN2O
SMILES
CCCCCCCNC(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C14H21ClN2O/c1-2-3-4-5-6-11-16-14(18)17-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3,(H2,16,17,18)
InChIKey
LXNNKGZQQRGXAO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-heptylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14153 164.6
[M+Na]+ 291.12347 170.0
[M-H]- 267.12697 167.3
[M+NH4]+ 286.16807 181.5
[M+K]+ 307.09741 165.1
[M+H-H2O]+ 251.13151 158.2
[M+HCOO]- 313.13245 184.4
[M+CH3COO]- 327.14810 201.8
[M+Na-2H]- 289.10892 168.1
[M]+ 268.13370 167.2
[M]- 268.13480 167.2
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.