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]+ 216.005816 142.0
[M+Na]+ 237.987758 150.9
[M-H]- 213.991264 147.9
[M+NH4]+ 233.032363 160.8
[M+K]+ 253.961698 146.1
[M+H-H2O]+ 197.995800 142.5
[M+HCOO]- 259.996741 160.9
[M+CH3COO]- 274.012391 178.0
[M+Na-2H]- 235.973206 151.4
[M]+ 214.99799142 145.3
[M]- 214.99908858 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.