CID 72973

Azoxybacilin

Structural Information

Molecular Formula
C5H11N3O3
SMILES
CN=[N+](CC[C@@H](C(=O)O)N)[O-]
InChI
InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/t4-/m0/s1
InChIKey
KFZWEFIJHQUPCM-BYPYZUCNSA-N
Compound name
[(3S)-3-amino-3-carboxypropyl]-methylimino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

51
Patents

161.08005 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.08733 131.5
[M+Na]+ 184.06927 136.4
[M-H]- 160.07277 131.4
[M+NH4]+ 179.11387 150.4
[M+K]+ 200.04321 132.9
[M+H-H2O]+ 144.07731 130.6
[M+HCOO]- 206.07825 156.8
[M+CH3COO]- 220.09390 175.8
[M+Na-2H]- 182.05472 136.9
[M]+ 161.07950 127.9
[M]- 161.08060 127.9
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