CID 3040319

52030-18-9

Structural Information

Molecular Formula
C17H28N2O
SMILES
CCCC(CCC)C(C)NC(=O)NC1=CC=C(C=C1)C
InChI
InChI=1S/C17H28N2O/c1-5-7-15(8-6-2)14(4)18-17(20)19-16-11-9-13(3)10-12-16/h9-12,14-15H,5-8H2,1-4H3,(H2,18,19,20)
InChIKey
YQQTXMUQAARSRI-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(3-propylhexan-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.22015 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.22743 172.6
[M+Na]+ 299.20937 175.4
[M-H]- 275.21287 175.2
[M+NH4]+ 294.25397 188.2
[M+K]+ 315.18331 172.9
[M+H-H2O]+ 259.21741 165.0
[M+HCOO]- 321.21835 193.9
[M+CH3COO]- 335.23400 208.9
[M+Na-2H]- 297.19482 172.5
[M]+ 276.21960 172.9
[M]- 276.22070 172.9
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.