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]+ 274.07100 157.0
[M+Na]+ 296.05294 163.4
[M-H]- 272.05644 164.6
[M+NH4]+ 291.09754 171.4
[M+K]+ 312.02688 158.8
[M+H-H2O]+ 256.06098 153.9
[M+HCOO]- 318.06192 176.4
[M+CH3COO]- 332.07757 188.0
[M+Na-2H]- 294.03839 168.3
[M]+ 273.06317 155.7
[M]- 273.06427 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.