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]+ 214.07100 143.2
[M+Na]+ 236.05294 150.8
[M-H]- 212.05644 143.8
[M+NH4]+ 231.09754 158.1
[M+K]+ 252.02688 150.2
[M+H-H2O]+ 196.06098 137.4
[M+HCOO]- 258.06192 159.4
[M+CH3COO]- 272.07757 182.5
[M+Na-2H]- 234.03839 145.1
[M]+ 213.06317 142.7
[M]- 213.06427 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.