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

32
Patents

182.02153 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.028806 131.6
[M+Na]+ 205.010748 140.6
[M-H]- 181.014254 135.5
[M+NH4]+ 200.055353 150.4
[M+K]+ 220.984688 141.1
[M+H-H2O]+ 165.018790 127.4
[M+HCOO]- 227.019731 151.0
[M+CH3COO]- 241.035381 174.1
[M+Na-2H]- 202.996196 138.6
[M]+ 182.02098142 133.6
[M]- 182.02207858 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