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

20
Patents

197.03242 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.039696 135.9
[M+Na]+ 220.021638 144.2
[M-H]- 196.025144 142.3
[M+NH4]+ 215.066243 154.6
[M+K]+ 235.995578 141.6
[M+H-H2O]+ 180.029680 135.5
[M+HCOO]- 242.030621 159.7
[M+CH3COO]- 256.046271 176.3
[M+Na-2H]- 218.007086 146.3
[M]+ 197.03187142 138.6
[M]- 197.03296858 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