CID 80458

6272-27-1

Structural Information

Molecular Formula
C8H6O4
SMILES
C1C(=O)C2=C(O1)C(=C(C=C2)O)O
InChI
InChI=1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2
InChIKey
ZDHCVQNIRWDINX-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

15
Patents

166.02661 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 127.7
[M+Na]+ 189.01583 138.0
[M-H]- 165.01933 131.3
[M+NH4]+ 184.06043 149.0
[M+K]+ 204.98977 136.5
[M+H-H2O]+ 149.02387 123.7
[M+HCOO]- 211.02481 148.9
[M+CH3COO]- 225.04046 171.8
[M+Na-2H]- 187.00128 134.4
[M]+ 166.02606 128.6
[M]- 166.02716 128.6
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