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
3
Annotation Hits

22
References

20550
Patents

136.05243 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.059706 122.5
[M+Na]+ 159.041648 131.9
[M-H]- 135.045154 128.7
[M+NH4]+ 154.086253 144.8
[M+K]+ 175.015588 132.7
[M+H-H2O]+ 119.049690 118.2
[M+HCOO]- 181.050631 145.3
[M+CH3COO]- 195.066281 138.2
[M+Na-2H]- 157.027096 132.1
[M]+ 136.05188142 124.7
[M]- 136.05297858 124.7
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