CID 4569722

1,1'-(4-methyl-1,3-phenylene)bis(3-butylurea)

Structural Information

Molecular Formula
C17H28N4O2
SMILES
CCCCNC(=O)NC1=CC(=C(C=C1)C)NC(=O)NCCCC
InChI
InChI=1S/C17H28N4O2/c1-4-6-10-18-16(22)20-14-9-8-13(3)15(12-14)21-17(23)19-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKey
OCHXAFDXWVMHQC-UHFFFAOYSA-N
Compound name
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.22122 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.22850 180.5
[M+Na]+ 343.21044 183.0
[M-H]- 319.21394 183.3
[M+NH4]+ 338.25504 193.8
[M+K]+ 359.18438 180.4
[M+H-H2O]+ 303.21848 171.9
[M+HCOO]- 365.21942 205.2
[M+CH3COO]- 379.23507 219.7
[M+Na-2H]- 341.19589 181.8
[M]+ 320.22067 180.8
[M]- 320.22177 180.8
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

No patent data available for this compound.