CID 167570

3,4,5-trihydroxyphthalaldehyde

Structural Information

Molecular Formula
C8H6O5
SMILES
C1=C(C(=C(C(=C1O)O)O)C=O)C=O
InChI
InChI=1S/C8H6O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1-3,11-13H
InChIKey
BSOXVRQPIPFIDU-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxyphthalaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

182.02153 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02881 131.3
[M+Na]+ 205.01075 141.8
[M-H]- 181.01425 132.3
[M+NH4]+ 200.05535 149.9
[M+K]+ 220.98469 139.1
[M+H-H2O]+ 165.01879 126.7
[M+HCOO]- 227.01973 153.1
[M+CH3COO]- 241.03538 174.3
[M+Na-2H]- 202.99620 136.0
[M]+ 182.02098 132.7
[M]- 182.02208 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