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

4
Patents

229.01419 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 144.8
[M+Na]+ 252.003408 152.3
[M-H]- 228.006914 150.2
[M+NH4]+ 247.048013 161.1
[M+K]+ 267.977348 147.7
[M+H-H2O]+ 212.011450 144.2
[M+HCOO]- 274.012391 161.3
[M+CH3COO]- 288.028041 181.5
[M+Na-2H]- 249.988856 154.9
[M]+ 229.01364142 146.5
[M]- 229.01473858 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