CID 49831816

5-(3,4-dihydroxyphenyl)pentanoic acid

Structural Information

Molecular Formula
C11H14O4
SMILES
C1=CC(=C(C=C1CCCCC(=O)O)O)O
InChI
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
InChIKey
KTDWBJGUMIZRHU-UHFFFAOYSA-N
Compound name
5-(3,4-dihydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

49
Patents

210.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 145.3
[M+Na]+ 233.07842 152.2
[M-H]- 209.08192 145.0
[M+NH4]+ 228.12302 162.2
[M+K]+ 249.05236 149.2
[M+H-H2O]+ 193.08646 139.9
[M+HCOO]- 255.08740 164.7
[M+CH3COO]- 269.10305 180.2
[M+Na-2H]- 231.06387 148.3
[M]+ 210.08865 145.5
[M]- 210.08975 145.5
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