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]+ 275.98658 153.5
[M+Na]+ 297.96852 155.4
[M+NH4]+ 293.01312 156.7
[M+K]+ 313.94246 159.2
[M-H]- 273.97202 153.1
[M+Na-2H]- 295.95397 155.0
[M]+ 274.97875 152.3
[M]- 274.97985 152.3
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

No patent data available for this compound.