CID 607309

526-34-1

Structural Information

Molecular Formula
C9H8O5
SMILES
COC1=CC(=CC2=C1OCO2)C(=O)O
InChI
InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)
InChIKey
AOHAPDDBNAPPIN-UHFFFAOYSA-N
Compound name
7-methoxy-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6658
Patents

196.03717 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.044446 135.7
[M+Na]+ 219.026388 144.7
[M-H]- 195.029894 140.8
[M+NH4]+ 214.070993 154.7
[M+K]+ 235.000328 145.9
[M+H-H2O]+ 179.034430 131.2
[M+HCOO]- 241.035371 156.4
[M+CH3COO]- 255.051021 179.5
[M+Na-2H]- 217.011836 142.7
[M]+ 196.03662142 139.9
[M]- 196.03771858 139.9
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