CID 3775828

8-(chloromethyl)-6-nitro-2,4-dihydro-1,3-benzodioxine

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 144.8
[M+Na]+ 252.00341 152.3
[M-H]- 228.00691 150.2
[M+NH4]+ 247.04801 161.1
[M+K]+ 267.97735 147.7
[M+H-H2O]+ 212.01145 144.2
[M+HCOO]- 274.01239 161.3
[M+CH3COO]- 288.02804 181.5
[M+Na-2H]- 249.98886 154.9
[M]+ 229.01364 146.5
[M]- 229.01474 146.5
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