CID 5743777

3-(2-hydroxy-3-nitrophenyl)-1,1-dimethylurea

Structural Information

Molecular Formula
C9H11N3O4
SMILES
CN(C)C(=O)NC1=C(C(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H11N3O4/c1-11(2)9(14)10-6-4-3-5-7(8(6)13)12(15)16/h3-5,13H,1-2H3,(H,10,14)
InChIKey
LCECVJGHMHPVSW-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-3-nitrophenyl)-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.07495 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.082226 144.3
[M+Na]+ 248.064168 150.1
[M-H]- 224.067674 148.4
[M+NH4]+ 243.108773 161.0
[M+K]+ 264.038108 145.9
[M+H-H2O]+ 208.072210 142.2
[M+HCOO]- 270.073151 170.6
[M+CH3COO]- 284.088801 187.9
[M+Na-2H]- 246.049616 150.5
[M]+ 225.07440142 142.8
[M]- 225.07549858 142.8
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.