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]+ 277.227426 172.6
[M+Na]+ 299.209368 175.4
[M-H]- 275.212874 175.2
[M+NH4]+ 294.253973 188.2
[M+K]+ 315.183308 172.9
[M+H-H2O]+ 259.217410 165.0
[M+HCOO]- 321.218351 193.9
[M+CH3COO]- 335.234001 208.9
[M+Na-2H]- 297.194816 172.5
[M]+ 276.21960142 172.9
[M]- 276.22069858 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.