CID 2259865

Methyl 2-(2-nitrobenzylidene)acetoacetate

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=O)/C(=C\C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC
InChI
InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKey
APKKCRAKPMSAEI-JXMROGBWSA-N
Compound name
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

95
Patents

249.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.070996 152.6
[M+Na]+ 272.052938 158.5
[M-H]- 248.056444 156.2
[M+NH4]+ 267.097543 168.6
[M+K]+ 288.026878 153.4
[M+H-H2O]+ 232.060980 150.9
[M+HCOO]- 294.061921 175.6
[M+CH3COO]- 308.077571 186.9
[M+Na-2H]- 270.038386 156.1
[M]+ 249.06317142 152.9
[M]- 249.06426858 152.9
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

patents stripe