CID 86205608

3-amino-2,5,6,7-tetrahydro-1,2,4-oxadiazepine-5-carboxylic acid

Structural Information

Molecular Formula
C5H9N3O3
SMILES
C1CONC(=NC1C(=O)O)N
InChI
InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8)
InChIKey
UZFZWWMIJQSJMA-UHFFFAOYSA-N
Compound name
3-amino-2,5,6,7-tetrahydro-1,2,4-oxadiazepine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.06439 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07167 128.3
[M+Na]+ 182.05361 132.7
[M-H]- 158.05711 128.0
[M+NH4]+ 177.09821 141.8
[M+K]+ 198.02755 137.2
[M+H-H2O]+ 142.06165 120.3
[M+HCOO]- 204.06259 144.4
[M+CH3COO]- 218.07824 174.4
[M+Na-2H]- 180.03906 133.5
[M]+ 159.06384 120.4
[M]- 159.06494 120.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.