CID 448825

(5s,6s)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O
InChI
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1
InChIKey
XBTXTLKLSHACSS-WDSKDSINSA-N
Compound name
(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

111
Patents

155.05824 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 130.1
[M+Na]+ 178.04746 139.9
[M+NH4]+ 173.09206 137.1
[M+K]+ 194.02140 136.5
[M-H]- 154.05096 130.5
[M+Na-2H]- 176.03291 134.1
[M]+ 155.05769 131.2
[M]- 155.05879 131.2
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