CID 367510

15802-69-4

Structural Information

Molecular Formula
C13H13NO5
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-4-6-11(7-5-10)14(17)18/h4-8H,3H2,1-2H3
InChIKey
CHERQVMXMRXBFX-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

263.07938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 157.5
[M+Na]+ 286.06860 163.0
[M-H]- 262.07210 161.0
[M+NH4]+ 281.11320 173.0
[M+K]+ 302.04254 157.6
[M+H-H2O]+ 246.07664 155.6
[M+HCOO]- 308.07758 180.2
[M+CH3COO]- 322.09323 189.9
[M+Na-2H]- 284.05405 160.5
[M]+ 263.07883 158.2
[M]- 263.07993 158.2
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