CID 12412933

4,5,6-trihydroxybenzene-1,3-dicarbaldehyde

Structural Information

Molecular Formula
C8H6O5
SMILES
C1=C(C(=C(C(=C1C=O)O)O)O)C=O
InChI
InChI=1S/C8H6O5/c9-2-4-1-5(3-10)7(12)8(13)6(4)11/h1-3,11-13H
InChIKey
RUJNFDVEPQRMOS-UHFFFAOYSA-N
Compound name
4,5,6-trihydroxybenzene-1,3-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

182.02153 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.028806 131.3
[M+Na]+ 205.010748 141.8
[M-H]- 181.014254 132.3
[M+NH4]+ 200.055353 149.9
[M+K]+ 220.984688 139.1
[M+H-H2O]+ 165.018790 126.7
[M+HCOO]- 227.019731 153.1
[M+CH3COO]- 241.035381 174.3
[M+Na-2H]- 202.996196 136.0
[M]+ 182.02098142 132.7
[M]- 182.02207858 132.7
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