CID 49852389

(1r,6s)-6-amino-5-oxocyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1C=C[C@H]([C@@H](C1=O)N)C(=O)O
InChI
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1
InChIKey
AQGCSVBPRRQXIN-XINAWCOVSA-N
Compound name
(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

155.05824 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.5
[M+Na]+ 178.04746 136.5
[M-H]- 154.05096 131.5
[M+NH4]+ 173.09206 149.3
[M+K]+ 194.02140 135.0
[M+H-H2O]+ 138.05550 124.4
[M+HCOO]- 200.05644 150.7
[M+CH3COO]- 214.07209 175.2
[M+Na-2H]- 176.03291 132.9
[M]+ 155.05769 125.2
[M]- 155.05879 125.2
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