CID 5382849

3,4,5-trihydroxycinnamic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)O
InChI
InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+
InChIKey
ACEAELOMUCBPJP-OWOJBTEDSA-N
Compound name
(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

103
Patents

196.03717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 139.7
[M+Na]+ 219.02639 149.9
[M+NH4]+ 214.07099 144.9
[M+K]+ 235.00033 147.0
[M-H]- 195.02989 137.8
[M+Na-2H]- 217.01184 142.3
[M]+ 196.03662 140.1
[M]- 196.03772 140.1
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