CID 170835721

3-aminoavenalumate

Structural Information

Molecular Formula
C11H11NO3
SMILES
C1=CC(=C(C=C1/C=C/C=C/C(=O)O)N)O
InChI
InChI=1S/C11H11NO3/c12-9-7-8(5-6-10(9)13)3-1-2-4-11(14)15/h1-7,13H,12H2,(H,14,15)/b3-1+,4-2+
InChIKey
WVBIXHAMNDUEIA-ZPUQHVIOSA-N
Compound name
(2E,4E)-5-(3-amino-4-hydroxyphenyl)penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.0739 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 144.5
[M+Na]+ 228.06312 151.8
[M-H]- 204.06662 145.2
[M+NH4]+ 223.10772 161.8
[M+K]+ 244.03706 147.5
[M+H-H2O]+ 188.07116 138.8
[M+HCOO]- 250.07210 166.0
[M+CH3COO]- 264.08775 182.1
[M+Na-2H]- 226.04857 147.2
[M]+ 205.07335 141.7
[M]- 205.07445 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.