CID 304832

1,3-benzodioxole-4-carboxylic acid

Structural Information

Molecular Formula
C8H6O4
SMILES
C1OC2=CC=CC(=C2O1)C(=O)O
InChI
InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey
DBUAYOWCIUQXQW-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

553
Patents

166.02661 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 129.4
[M+Na]+ 189.01583 141.0
[M+NH4]+ 184.06043 137.5
[M+K]+ 204.98977 139.1
[M-H]- 165.01933 132.6
[M+Na-2H]- 187.00128 133.1
[M]+ 166.02606 131.8
[M]- 166.02716 131.8
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