CID 15527723

148063-59-6

Structural Information

Molecular Formula
C8H6O4
SMILES
C1=CC(=C(C(=C1C=O)O)O)C=O
InChI
InChI=1S/C8H6O4/c9-3-5-1-2-6(4-10)8(12)7(5)11/h1-4,11-12H
InChIKey
RDXRJTTYBZXJNE-UHFFFAOYSA-N
Compound name
2,3-dihydroxyterephthalaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

136
Patents

166.02661 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 128.3
[M+Na]+ 189.01583 138.5
[M-H]- 165.01933 130.4
[M+NH4]+ 184.06043 148.1
[M+K]+ 204.98977 136.0
[M+H-H2O]+ 149.02387 123.6
[M+HCOO]- 211.02481 151.5
[M+CH3COO]- 225.04046 173.1
[M+Na-2H]- 187.00128 134.1
[M]+ 166.02606 129.7
[M]- 166.02716 129.7
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