CID 3342674

5-(chloromethyl)-6-nitro-1,3-benzodioxole

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1OC2=C(O1)C=C(C(=C2)CCl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c9-3-5-1-7-8(14-4-13-7)2-6(5)10(11)12/h1-2H,3-4H2
InChIKey
MBCUJSFNUKRGRE-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-6-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.99854 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 137.8
[M+Na]+ 237.98776 151.8
[M+NH4]+ 233.03236 146.8
[M+K]+ 253.96170 150.6
[M-H]- 213.99126 143.4
[M+Na-2H]- 235.97321 142.1
[M]+ 214.99799 141.6
[M]- 214.99909 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.