CID 2754508

7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Structural Information

Molecular Formula
C9H7NO5
SMILES
C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C=O
InChI
InChI=1S/C9H7NO5/c11-5-6-3-8-9(15-2-1-14-8)4-7(6)10(12)13/h3-5H,1-2H2
InChIKey
GXHARUBNCVHGDM-UHFFFAOYSA-N
Compound name
6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

209.03242 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.039696 138.6
[M+Na]+ 232.021638 145.9
[M-H]- 208.025144 144.6
[M+NH4]+ 227.066243 154.8
[M+K]+ 247.995578 142.7
[M+H-H2O]+ 192.029680 137.0
[M+HCOO]- 254.030621 160.2
[M+CH3COO]- 268.046271 178.9
[M+Na-2H]- 230.007086 149.7
[M]+ 209.03187142 139.0
[M]- 209.03296858 139.0
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