CID 1536427

Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3
InChIKey
LYUBYLJQOZIBQB-UHFFFAOYSA-N
Compound name
methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

209
Patents

249.06372 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe