CID 6443769

3,5-dihydroxycinnamic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
C1=C(C=C(C=C1O)O)/C=C/C(=O)O
InChI
InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+
InChIKey
MFFCZSWTQMCKFP-OWOJBTEDSA-N
Compound name
(E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

67
Patents

180.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 136.4
[M+Na]+ 203.03147 147.4
[M+NH4]+ 198.07607 142.6
[M+K]+ 219.00541 143.4
[M-H]- 179.03497 135.6
[M+Na-2H]- 201.01692 140.5
[M]+ 180.04170 137.4
[M]- 180.04280 137.4
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