CID 596467

4776-00-5

Structural Information

Molecular Formula
C8H6O5
SMILES
C1OC2=C(O1)C(=C(C=C2)C(=O)O)O
InChI
InChI=1S/C8H6O5/c9-6-4(8(10)11)1-2-5-7(6)13-3-12-5/h1-2,9H,3H2,(H,10,11)
InChIKey
SBMAXSKHTYXTKD-UHFFFAOYSA-N
Compound name
4-hydroxy-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

182.02153 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02881 131.6
[M+Na]+ 205.01075 140.6
[M-H]- 181.01425 135.5
[M+NH4]+ 200.05535 150.4
[M+K]+ 220.98469 141.1
[M+H-H2O]+ 165.01879 127.4
[M+HCOO]- 227.01973 151.0
[M+CH3COO]- 241.03538 174.1
[M+Na-2H]- 202.99620 138.6
[M]+ 182.02098 133.6
[M]- 182.02208 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe