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

83
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 136.1
[M+Na]+ 205.04712 143.9
[M-H]- 181.05062 136.2
[M+NH4]+ 200.09172 154.2
[M+K]+ 221.02106 141.3
[M+H-H2O]+ 165.05516 131.1
[M+HCOO]- 227.05610 156.2
[M+CH3COO]- 241.07175 174.2
[M+Na-2H]- 203.03257 140.2
[M]+ 182.05735 135.6
[M]- 182.05845 135.6
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