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]+ 269.141526 164.6
[M+Na]+ 291.123468 170.0
[M-H]- 267.126974 167.3
[M+NH4]+ 286.168073 181.5
[M+K]+ 307.097408 165.1
[M+H-H2O]+ 251.131510 158.2
[M+HCOO]- 313.132451 184.4
[M+CH3COO]- 327.148101 201.8
[M+Na-2H]- 289.108916 168.1
[M]+ 268.13370142 167.2
[M]- 268.13479858 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.