CID 3057109

M-(3,3-dimethylureido)phenyl dioctylcarbamate

Structural Information

Molecular Formula
C26H45N3O3
SMILES
CCCCCCCCN(CCCCCCCC)C(=O)OC1=CC=CC(=C1)NC(=O)N(C)C
InChI
InChI=1S/C26H45N3O3/c1-5-7-9-11-13-15-20-29(21-16-14-12-10-8-6-2)26(31)32-24-19-17-18-23(22-24)27-25(30)28(3)4/h17-19,22H,5-16,20-21H2,1-4H3,(H,27,30)
InChIKey
KQIXGMNPBWJMME-UHFFFAOYSA-N
Compound name
[3-(dimethylcarbamoylamino)phenyl] N,N-dioctylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.3461 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.35338 222.0
[M+Na]+ 470.33532 220.8
[M-H]- 446.33882 225.6
[M+NH4]+ 465.37992 231.3
[M+K]+ 486.30926 219.3
[M+H-H2O]+ 430.34336 211.4
[M+HCOO]- 492.34430 243.9
[M+CH3COO]- 506.35995 248.2
[M+Na-2H]- 468.32077 217.5
[M]+ 447.34555 229.9
[M]- 447.34665 229.9
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.