CID 2754504

57672-32-9

Structural Information

Molecular Formula
C10H9NO5
SMILES
CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2
InChI
InChI=1S/C10H9NO5/c1-6(12)7-4-9-10(16-3-2-15-9)5-8(7)11(13)14/h4-5H,2-3H2,1H3
InChIKey
ZPHONNSYOVXZDJ-UHFFFAOYSA-N
Compound name
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

223.04807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 143.4
[M+Na]+ 246.037288 150.0
[M-H]- 222.040794 149.3
[M+NH4]+ 241.081893 159.0
[M+K]+ 262.011228 147.1
[M+H-H2O]+ 206.045330 141.7
[M+HCOO]- 268.046271 163.7
[M+CH3COO]- 282.061921 182.7
[M+Na-2H]- 244.022736 152.9
[M]+ 223.04752142 143.5
[M]- 223.04861858 143.5
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

patents stripe