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
2
Annotation Hits

0
References

92
Patents

249.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 152.6
[M+Na]+ 272.05294 158.5
[M-H]- 248.05644 156.2
[M+NH4]+ 267.09754 168.6
[M+K]+ 288.02688 153.4
[M+H-H2O]+ 232.06098 150.9
[M+HCOO]- 294.06192 175.6
[M+CH3COO]- 308.07757 186.9
[M+Na-2H]- 270.03839 156.1
[M]+ 249.06317 152.9
[M]- 249.06427 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