CID 3403458

1,1-dibutyl-3-(2,5-xylyl)urea

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

276.22015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.22743 171.5
[M+Na]+ 299.20937 175.9
[M-H]- 275.21287 175.8
[M+NH4]+ 294.25397 188.2
[M+K]+ 315.18331 173.9
[M+H-H2O]+ 259.21741 163.8
[M+HCOO]- 321.21835 195.4
[M+CH3COO]- 335.23400 211.7
[M+Na-2H]- 297.19482 172.5
[M]+ 276.21960 174.8
[M]- 276.22070 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe