CID 3775828

8-chloromethyl-6-nitro-4h-benzo[1,3]dioxine

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
C1C2=C(C(=CC(=C2)[N+](=O)[O-])CCl)OCO1
InChI
InChI=1S/C9H8ClNO4/c10-3-6-1-8(11(12)13)2-7-4-14-5-15-9(6)7/h1-2H,3-5H2
InChIKey
PSVFVAYNOKLOMR-UHFFFAOYSA-N
Compound name
8-(chloromethyl)-6-nitro-4H-1,3-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

229.01419 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02147 142.0
[M+Na]+ 252.00341 156.9
[M+NH4]+ 247.04801 151.1
[M+K]+ 267.97735 153.4
[M-H]- 228.00691 148.4
[M+Na-2H]- 249.98886 147.2
[M]+ 229.01364 146.2
[M]- 229.01474 146.2
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