CID 81564

5-methyl-1,3-benzodioxole

Structural Information

Molecular Formula
C8H8O2
SMILES
CC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
InChIKey
GHPODDMCSOYWNE-UHFFFAOYSA-N
Compound name
5-methyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

11304
Patents

136.05243 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 122.8
[M+Na]+ 159.04165 136.3
[M+NH4]+ 154.08625 132.9
[M+K]+ 175.01559 132.3
[M-H]- 135.04515 128.0
[M+Na-2H]- 157.02710 128.6
[M]+ 136.05188 126.3
[M]- 136.05298 126.3
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