CID 3373418

118022-32-5

Structural Information

Molecular Formula
C14H11NO5
SMILES
C1C(OC2=CC=CC=C2O1)(C3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C14H11NO5/c16-14(10-4-3-5-11(8-10)15(17)18)9-19-12-6-1-2-7-13(12)20-14/h1-8,16H,9H2
InChIKey
QLENPVPCJPGPLZ-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

273.06372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.070996 157.0
[M+Na]+ 296.052938 163.4
[M-H]- 272.056444 164.6
[M+NH4]+ 291.097543 171.4
[M+K]+ 312.026878 158.8
[M+H-H2O]+ 256.060980 153.9
[M+HCOO]- 318.061921 176.4
[M+CH3COO]- 332.077571 188.0
[M+Na-2H]- 294.038386 168.3
[M]+ 273.06317142 155.7
[M]- 273.06426858 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.