CID 5230287

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

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1COC2=C(O1)C=CC(=C2)CCl
InChI
InChI=1S/C9H9ClO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6H2
InChIKey
HARUWJZORCBAAL-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

270
Patents

184.02911 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.0
[M+Na]+ 207.01833 142.7
[M-H]- 183.02183 139.5
[M+NH4]+ 202.06293 153.2
[M+K]+ 222.99227 141.6
[M+H-H2O]+ 167.02637 129.1
[M+HCOO]- 229.02731 149.6
[M+CH3COO]- 243.04296 148.0
[M+Na-2H]- 205.00378 144.0
[M]+ 184.02856 136.4
[M]- 184.02966 136.4
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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