CID 69758

721-00-6

Structural Information

Molecular Formula
C9H7NO6
SMILES
COC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2
InChI
InChI=1S/C9H7NO6/c1-14-9(11)5-2-7-8(16-4-15-7)3-6(5)10(12)13/h2-3H,4H2,1H3
InChIKey
OYWDFLIPTKVKKY-UHFFFAOYSA-N
Compound name
methyl 6-nitro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

43
Patents

225.02734 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 142.8
[M+Na]+ 248.01656 150.5
[M-H]- 224.02006 149.1
[M+NH4]+ 243.06116 160.2
[M+K]+ 263.99050 148.1
[M+H-H2O]+ 208.02460 142.2
[M+HCOO]- 270.02554 165.7
[M+CH3COO]- 284.04119 180.7
[M+Na-2H]- 246.00201 151.8
[M]+ 225.02679 145.8
[M]- 225.02789 145.8
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