CID 54708739

87979-96-2

Structural Information

Molecular Formula
C9H11NO5
SMILES
CC/C(=C\1/C(=O)OC(C(=N1)C(=O)O)C)/O
InChI
InChI=1S/C9H11NO5/c1-3-5(11)7-9(14)15-4(2)6(10-7)8(12)13/h4,11H,3H2,1-2H3,(H,12,13)/b7-5+
InChIKey
NZFNHGHLLHWQHD-FNORWQNLSA-N
Compound name
(5E)-5-(1-hydroxypropylidene)-2-methyl-6-oxo-2H-1,4-oxazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.06372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 143.2
[M+Na]+ 236.052938 150.8
[M-H]- 212.056444 143.8
[M+NH4]+ 231.097543 158.1
[M+K]+ 252.026878 150.2
[M+H-H2O]+ 196.060980 137.4
[M+HCOO]- 258.061921 159.4
[M+CH3COO]- 272.077571 182.5
[M+Na-2H]- 234.038386 145.1
[M]+ 213.06317142 142.7
[M]- 213.06426858 142.7
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.