CID 9920933

4-amino-4-deoxyprephenate

Structural Information

Molecular Formula
C10H11NO5
SMILES
C1=CC(C=CC1N)(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H11NO5/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5,11H2,(H,13,14)(H,15,16)
InChIKey
OJJQTAMHYLSXHT-UHFFFAOYSA-N
Compound name
4-amino-1-(2-carboxy-2-oxoethyl)cyclohexa-2,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

225.06372 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 146.6
[M+Na]+ 248.05294 152.5
[M-H]- 224.05644 147.1
[M+NH4]+ 243.09754 164.2
[M+K]+ 264.02688 151.2
[M+H-H2O]+ 208.06098 141.9
[M+HCOO]- 270.06192 165.4
[M+CH3COO]- 284.07757 185.5
[M+Na-2H]- 246.03839 148.6
[M]+ 225.06317 143.9
[M]- 225.06427 143.9
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

patents stripe