CID 3435174

1,1-diisobutyl-3-(2,6-xylyl)urea

Structural Information

Molecular Formula
C17H28N2O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N(CC(C)C)CC(C)C
InChI
InChI=1S/C17H28N2O/c1-12(2)10-19(11-13(3)4)17(20)18-16-14(5)8-7-9-15(16)6/h7-9,12-13H,10-11H2,1-6H3,(H,18,20)
InChIKey
BBJKLEPTXSAVPQ-UHFFFAOYSA-N
Compound name
3-(2,6-dimethylphenyl)-1,1-bis(2-methylpropyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

276.22015 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.227426 171.7
[M+Na]+ 299.209368 175.7
[M-H]- 275.212874 176.3
[M+NH4]+ 294.253973 188.3
[M+K]+ 315.183308 174.7
[M+H-H2O]+ 259.217410 164.4
[M+HCOO]- 321.218351 193.6
[M+CH3COO]- 335.234001 213.5
[M+Na-2H]- 297.194816 170.3
[M]+ 276.21960142 173.8
[M]- 276.22069858 173.8
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

patents stripe