CID 22418862

116939-11-8

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1COC2=C(C=CC=C2O1)CCl
InChI
InChI=1S/C9H9ClO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-6H2
InChIKey
ROFHTLXQUSTDLX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

184.02911 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 134.0
[M+Na]+ 207.018328 142.7
[M-H]- 183.021834 139.5
[M+NH4]+ 202.062933 153.2
[M+K]+ 222.992268 141.6
[M+H-H2O]+ 167.026370 129.1
[M+HCOO]- 229.027311 149.6
[M+CH3COO]- 243.042961 148.0
[M+Na-2H]- 205.003776 144.0
[M]+ 184.02856142 136.4
[M]- 184.02965858 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

No literature data available for this compound.

Patent stripe

patents stripe