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 152.5
[M+Na]+ 297.96852 161.8
[M-H]- 273.97202 156.2
[M+NH4]+ 293.01312 170.1
[M+K]+ 313.94246 146.7
[M+H-H2O]+ 257.97656 156.6
[M+HCOO]- 319.97750 171.5
[M+CH3COO]- 333.99315 183.1
[M+Na-2H]- 295.95397 161.5
[M]+ 274.97875 169.4
[M]- 274.97985 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.