CID 12825778

85045-98-3

Structural Information

Molecular Formula
C16H23BrN2O4
SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CBr)O)C(=O)C
InChI
InChI=1S/C16H23BrN2O4/c1-4-19(5-2)16(22)18-12-6-7-15(14(8-12)11(3)20)23-10-13(21)9-17/h6-8,13,21H,4-5,9-10H2,1-3H3,(H,18,22)
InChIKey
COVQKIDNDABIDX-UHFFFAOYSA-N
Compound name
3-[3-acetyl-4-(3-bromo-2-hydroxypropoxy)phenyl]-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.0841 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09138 183.3
[M+Na]+ 409.07332 189.6
[M-H]- 385.07682 188.4
[M+NH4]+ 404.11792 197.7
[M+K]+ 425.04726 179.4
[M+H-H2O]+ 369.08136 180.0
[M+HCOO]- 431.08230 201.8
[M+CH3COO]- 445.09795 221.2
[M+Na-2H]- 407.05877 183.0
[M]+ 386.08355 204.3
[M]- 386.08465 204.3
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