CID 170454871

1-ethyl-8-methyl-5-oxopyrido[2,3-e][1,4]oxazepine-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CCN1C=C(OC(=O)C2=C1N=C(C=C2)C)C(=O)O
InChI
InChI=1S/C12H12N2O4/c1-3-14-6-9(11(15)16)18-12(17)8-5-4-7(2)13-10(8)14/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey
JEHSNCVMKHFUGZ-UHFFFAOYSA-N
Compound name
1-ethyl-8-methyl-5-oxopyrido[2,3-e][1,4]oxazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 148.9
[M+Na]+ 271.068928 157.4
[M-H]- 247.072434 152.3
[M+NH4]+ 266.113533 162.3
[M+K]+ 287.042868 160.6
[M+H-H2O]+ 231.076970 141.9
[M+HCOO]- 293.077911 165.8
[M+CH3COO]- 307.093561 194.5
[M+Na-2H]- 269.054376 154.0
[M]+ 248.07916142 149.2
[M]- 248.08025858 149.2
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.