CID 43186

60046-57-3

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1=C[C@@H]([C@H](C(=C1)C=O)N)O
InChI
InChI=1S/C7H9NO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,6-7,10H,8H2/t6-,7-/m0/s1
InChIKey
CAMXQXZPGMWBPD-BQBZGAKWSA-N
Compound name
(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

139.06332 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 125.9
[M+Na]+ 162.05254 134.0
[M-H]- 138.05604 128.2
[M+NH4]+ 157.09714 146.7
[M+K]+ 178.02648 131.9
[M+H-H2O]+ 122.06058 120.8
[M+HCOO]- 184.06152 149.2
[M+CH3COO]- 198.07717 172.6
[M+Na-2H]- 160.03799 131.5
[M]+ 139.06277 122.9
[M]- 139.06387 122.9
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

No patent data available for this compound.