CID 2776780

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

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
C1C2=C(C(=CC(=C2)Cl)CCl)OCO1
InChI
InChI=1S/C9H8Cl2O2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2
InChIKey
VEWSVLVKOXZHGM-UHFFFAOYSA-N
Compound name
6-chloro-8-(chloromethyl)-4H-1,3-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

217.99013 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99741 140.7
[M+Na]+ 240.97935 150.5
[M-H]- 216.98285 145.7
[M+NH4]+ 236.02395 159.2
[M+K]+ 256.95329 148.1
[M+H-H2O]+ 200.98739 136.6
[M+HCOO]- 262.98833 151.0
[M+CH3COO]- 277.00398 154.1
[M+Na-2H]- 238.96480 149.0
[M]+ 217.98958 144.4
[M]- 217.99068 144.4
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

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