CID 25143

10310-02-8

Structural Information

Molecular Formula
C8H7NO5
SMILES
COC1=CC2=C(C=C1[N+](=O)[O-])OCO2
InChI
InChI=1S/C8H7NO5/c1-12-6-3-8-7(13-4-14-8)2-5(6)9(10)11/h2-3H,4H2,1H3
InChIKey
PSDYVDORVSBOQW-UHFFFAOYSA-N
Compound name
5-methoxy-6-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

197.03242 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.9
[M+Na]+ 220.02164 144.2
[M-H]- 196.02514 142.3
[M+NH4]+ 215.06624 154.6
[M+K]+ 235.99558 141.6
[M+H-H2O]+ 180.02968 135.5
[M+HCOO]- 242.03062 159.7
[M+CH3COO]- 256.04627 176.3
[M+Na-2H]- 218.00709 146.3
[M]+ 197.03187 138.6
[M]- 197.03297 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe