CID 2783846

90561-94-7

Structural Information

Molecular Formula
C9H10BrNO4
SMILES
C1=CC(=CC=C1C(CO)(CO)[N+](=O)[O-])Br
InChI
InChI=1S/C9H10BrNO4/c10-8-3-1-7(2-4-8)9(5-12,6-13)11(14)15/h1-4,12-13H,5-6H2
InChIKey
NUDNCFJMKHVXDX-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.9793 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.986576 152.5
[M+Na]+ 297.968518 161.8
[M-H]- 273.972024 156.2
[M+NH4]+ 293.013123 170.1
[M+K]+ 313.942458 146.7
[M+H-H2O]+ 257.976560 156.6
[M+HCOO]- 319.977501 171.5
[M+CH3COO]- 333.993151 183.1
[M+Na-2H]- 295.953966 161.5
[M]+ 274.97875142 169.4
[M]- 274.97984858 169.4
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.