CID 68945870

Schembl4182016

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

7
Patents

206.03276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04004 142.3
[M+Na]+ 229.02198 151.9
[M-H]- 205.02548 146.9
[M+NH4]+ 224.06658 156.9
[M+K]+ 244.99592 146.8
[M+H-H2O]+ 189.03002 133.6
[M+HCOO]- 251.03096 160.0
[M+CH3COO]- 265.04661 191.4
[M+Na-2H]- 227.00743 152.0
[M]+ 206.03221 136.8
[M]- 206.03331 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