CID 68945870

8-nitro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1COC2=C(C=C(C=C2O1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O4/c10-5-6-3-7(11(12)13)9-8(4-6)14-1-2-15-9/h3-4H,1-2H2
InChIKey
MJTHLSFRYASTLW-UHFFFAOYSA-N
Compound name
5-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

206.03276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 142.3
[M+Na]+ 229.021978 151.9
[M-H]- 205.025484 146.9
[M+NH4]+ 224.066583 156.9
[M+K]+ 244.995918 146.8
[M+H-H2O]+ 189.030020 133.6
[M+HCOO]- 251.030961 160.0
[M+CH3COO]- 265.046611 191.4
[M+Na-2H]- 227.007426 152.0
[M]+ 206.03221142 136.8
[M]- 206.03330858 136.8
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