CID 161525

26539-01-5

Structural Information

Molecular Formula
C9H10O4
SMILES
C1=C(C=C(C=C1O)O)CCC(=O)O
InChI
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
InChIKey
ITPFIKQWNDGDLG-UHFFFAOYSA-N
Compound name
3-(3,5-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

80
Patents

182.0579 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 137.0
[M+Na]+ 205.04712 147.9
[M+NH4]+ 200.09172 143.4
[M+K]+ 221.02106 143.9
[M-H]- 181.05062 136.4
[M+Na-2H]- 203.03257 141.1
[M]+ 182.05735 138.0
[M]- 182.05845 138.0
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