CID 9229

1,3-benzodioxole

Structural Information

Molecular Formula
C7H6O2
SMILES
C1OC2=CC=CC=C2O1
InChI
InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
Compound name
1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

151
References

116808
Patents

122.03678 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.044056 117.7
[M+Na]+ 145.025998 126.6
[M-H]- 121.029504 123.7
[M+NH4]+ 140.070603 140.3
[M+K]+ 160.999938 127.7
[M+H-H2O]+ 105.034040 113.3
[M+HCOO]- 167.034981 140.9
[M+CH3COO]- 181.050631 133.5
[M+Na-2H]- 143.011446 128.6
[M]+ 122.03623142 119.2
[M]- 122.03732858 119.2
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