CID 9861088

Avenanthramide 1c

Structural Information

Molecular Formula
C16H13NO5
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C16H13NO5/c18-13-7-5-10(9-14(13)19)6-8-15(20)17-12-4-2-1-3-11(12)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-6+
InChIKey
LLPIRWBXMYKFQM-SOFGYWHQSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

74
Patents

299.07938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08666 168.1
[M+Na]+ 322.06860 178.8
[M+NH4]+ 317.11320 172.8
[M+K]+ 338.04254 174.6
[M-H]- 298.07210 169.2
[M+Na-2H]- 320.05405 173.1
[M]+ 299.07883 169.5
[M]- 299.07993 169.5
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