CID 133291

3-(3-acetyl-4-hydroxyphenyl)-1,1-diethylurea

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)O)C(=O)C
InChI
InChI=1S/C13H18N2O3/c1-4-15(5-2)13(18)14-10-6-7-12(17)11(8-10)9(3)16/h6-8,17H,4-5H2,1-3H3,(H,14,18)
InChIKey
MDJCAAFMRNPNOF-UHFFFAOYSA-N
Compound name
3-(3-acetyl-4-hydroxyphenyl)-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

250.13174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 158.1
[M+Na]+ 273.12096 163.6
[M-H]- 249.12446 161.8
[M+NH4]+ 268.16556 174.8
[M+K]+ 289.09490 162.8
[M+H-H2O]+ 233.12900 151.2
[M+HCOO]- 295.12994 181.4
[M+CH3COO]- 309.14559 201.5
[M+Na-2H]- 271.10641 159.6
[M]+ 250.13119 159.5
[M]- 250.13229 159.5
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