CID 4152056

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

Structural Information

Molecular Formula
C25H44N4O2
SMILES
CCCCN(CCCC)C(=O)NC1=CC(=C(C=C1)C)NC(=O)N(CCCC)CCCC
InChI
InChI=1S/C25H44N4O2/c1-6-10-16-28(17-11-7-2)24(30)26-22-15-14-21(5)23(20-22)27-25(31)29(18-12-8-3)19-13-9-4/h14-15,20H,6-13,16-19H2,1-5H3,(H,26,30)(H,27,31)
InChIKey
NMCJLWHQVDLBQO-UHFFFAOYSA-N
Compound name
1,1-dibutyl-3-[3-(dibutylcarbamoylamino)-4-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.34644 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.35372 218.3
[M+Na]+ 455.33566 217.6
[M-H]- 431.33916 222.4
[M+NH4]+ 450.38026 228.2
[M+K]+ 471.30960 216.1
[M+H-H2O]+ 415.34370 207.9
[M+HCOO]- 477.34464 241.2
[M+CH3COO]- 491.36029 249.7
[M+Na-2H]- 453.32111 213.9
[M]+ 432.34589 223.9
[M]- 432.34699 223.9
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

patents stripe