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

1
Patents

139.06332 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 125.9
[M+Na]+ 162.052538 134.0
[M-H]- 138.056044 128.2
[M+NH4]+ 157.097143 146.7
[M+K]+ 178.026478 131.9
[M+H-H2O]+ 122.060580 120.8
[M+HCOO]- 184.061521 149.2
[M+CH3COO]- 198.077171 172.6
[M+Na-2H]- 160.037986 131.5
[M]+ 139.06277142 122.9
[M]- 139.06386858 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

patents stripe