CID 21889163

13058-13-4

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=CC(=C(C(=C1/C=C/C(=O)O)O)O)O
InChI
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
InChIKey
RHGWNBSOWGUGPA-DUXPYHPUSA-N
Compound name
(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1589
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 137.9
[M+Na]+ 219.02639 146.4
[M-H]- 195.02989 137.0
[M+NH4]+ 214.07099 154.8
[M+K]+ 235.00033 143.0
[M+H-H2O]+ 179.03443 133.1
[M+HCOO]- 241.03537 156.8
[M+CH3COO]- 255.05102 174.0
[M+Na-2H]- 217.01184 140.8
[M]+ 196.03662 136.6
[M]- 196.03772 136.6
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