CID 92022

1-(6-nitro-1,3-benzodioxol-5-yl)ethanone

Structural Information

Molecular Formula
C9H7NO5
SMILES
CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2
InChI
InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3
InChIKey
BQONDGIXVHVIIR-UHFFFAOYSA-N
Compound name
1-(6-nitro-1,3-benzodioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

209.03242 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03970 140.0
[M+Na]+ 232.02164 147.9
[M-H]- 208.02514 146.3
[M+NH4]+ 227.06624 158.1
[M+K]+ 247.99558 145.0
[M+H-H2O]+ 192.02968 139.6
[M+HCOO]- 254.03062 162.7
[M+CH3COO]- 268.04627 179.2
[M+Na-2H]- 230.00709 148.7
[M]+ 209.03187 141.7
[M]- 209.03297 141.7
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

patents stripe