CID 10559416

5-(chloromethyl)-6-methylbenzo[d][1,3]dioxole

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=CC2=C(C=C1CCl)OCO2
InChI
InChI=1S/C9H9ClO2/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-3H,4-5H2,1H3
InChIKey
POLAVUVVBKLQNP-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-6-methyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

184.02911 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 135.4
[M+Na]+ 207.018328 146.0
[M-H]- 183.021834 141.5
[M+NH4]+ 202.062933 156.9
[M+K]+ 222.992268 144.6
[M+H-H2O]+ 167.026370 131.6
[M+HCOO]- 229.027311 153.1
[M+CH3COO]- 243.042961 150.4
[M+Na-2H]- 205.003776 143.1
[M]+ 184.02856142 140.2
[M]- 184.02965858 140.2
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

patents stripe