CID 6487426

1,3-benzodioxole-2-carboxylic acid

Structural Information

Molecular Formula
C8H6O4
SMILES
C1=CC=C2C(=C1)OC(O2)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,8H,(H,9,10)
InChIKey
ZGIAUZUZNFRBGN-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

186
Patents

166.02661 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 128.5
[M+Na]+ 189.01583 137.2
[M-H]- 165.01933 133.4
[M+NH4]+ 184.06043 148.5
[M+K]+ 204.98977 138.0
[M+H-H2O]+ 149.02387 124.1
[M+HCOO]- 211.02481 149.3
[M+CH3COO]- 225.04046 173.0
[M+Na-2H]- 187.00128 136.6
[M]+ 166.02606 130.4
[M]- 166.02716 130.4
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