CID 74739

5-(chloromethyl)-6-propyl-1,3-benzodioxole

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CCCC1=CC2=C(C=C1CCl)OCO2
InChI
InChI=1S/C11H13ClO2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3
InChIKey
HERYYLFZPLNJDW-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-6-propyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

212.06041 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 145.3
[M+Na]+ 235.04963 155.0
[M-H]- 211.05313 151.0
[M+NH4]+ 230.09423 165.6
[M+K]+ 251.02357 153.1
[M+H-H2O]+ 195.05767 141.0
[M+HCOO]- 257.05861 162.2
[M+CH3COO]- 271.07426 185.3
[M+Na-2H]- 233.03508 151.8
[M]+ 212.05986 150.8
[M]- 212.06096 150.8
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