CID 53804754

2,4,5-trihydroxyphenylacetate

Structural Information

Molecular Formula
C8H8O5
SMILES
C1=C(C(=CC(=C1O)O)O)CC(=O)O
InChI
InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)
InChIKey
FKWSAXDBQYTQDO-UHFFFAOYSA-N
Compound name
2-(2,4,5-trihydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

184.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04445 134.4
[M+Na]+ 207.02639 142.9
[M-H]- 183.02989 133.6
[M+NH4]+ 202.07099 151.8
[M+K]+ 223.00033 140.4
[M+H-H2O]+ 167.03443 129.7
[M+HCOO]- 229.03537 153.4
[M+CH3COO]- 243.05102 172.4
[M+Na-2H]- 205.01184 137.8
[M]+ 184.03662 133.5
[M]- 184.03772 133.5
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