CID 592453

5-methoxy-1,3-benzodioxole

Structural Information

Molecular Formula
C8H8O3
SMILES
COC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C8H8O3/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2,1H3
InChIKey
ZOILPUKKYLZIMU-UHFFFAOYSA-N
Compound name
5-methoxy-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

254
Patents

152.04735 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 126.0
[M+Na]+ 175.03657 139.1
[M+NH4]+ 170.08117 135.5
[M+K]+ 191.01051 135.6
[M-H]- 151.04007 130.8
[M+Na-2H]- 173.02202 131.3
[M]+ 152.04680 129.3
[M]- 152.04790 129.3
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