CID 3011689

2,3-bis(3,4-dihydroxyphenyl)butanedioic acid

Structural Information

Molecular Formula
C16H14O8
SMILES
C1=CC(=C(C=C1C(C(C2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C16H14O8/c17-9-3-1-7(5-11(9)19)13(15(21)22)14(16(23)24)8-2-4-10(18)12(20)6-8/h1-6,13-14,17-20H,(H,21,22)(H,23,24)
InChIKey
UMAASMUXEBOCLH-UHFFFAOYSA-N
Compound name
2,3-bis(3,4-dihydroxyphenyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

2
Patents

334.06888 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 170.5
[M+Na]+ 357.05810 175.2
[M-H]- 333.06160 169.8
[M+NH4]+ 352.10270 179.3
[M+K]+ 373.03204 173.0
[M+H-H2O]+ 317.06614 163.8
[M+HCOO]- 379.06708 182.8
[M+CH3COO]- 393.08273 199.5
[M+Na-2H]- 355.04355 167.5
[M]+ 334.06833 168.5
[M]- 334.06943 168.5
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