CID 20

3-(2,3-dihydroxyphenyl)propanoate

Structural Information

Molecular Formula
C9H10O4
SMILES
C1=CC(=C(C(=C1)O)O)CCC(=O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
InChIKey
QZDSXQJWBGMRLU-UHFFFAOYSA-N
Compound name
3-(2,3-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

326
Patents

182.0579 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 136.1
[M+Na]+ 205.047118 143.9
[M-H]- 181.050624 136.2
[M+NH4]+ 200.091723 154.2
[M+K]+ 221.021058 141.3
[M+H-H2O]+ 165.055160 131.1
[M+HCOO]- 227.056101 156.2
[M+CH3COO]- 241.071751 174.2
[M+Na-2H]- 203.032566 140.2
[M]+ 182.05735142 135.6
[M]- 182.05844858 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