CID 135444933

2-((4-fluoro-phenyl)-hydrazono)-3-oxo-butyric acid ethyl ester

Structural Information

Molecular Formula

C₁₂H₁₃FN₂O₃

SMILES

CCOC(=O)C(=C(C)O)N=NC1=CC=C(C=C1)F

InChI

InChI=1S/C12H13FN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-6-4-9(13)5-7-10/h4-7,16H,3H2,1-2H3

InChIKey

AHDAIEQPUJLDNK-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.09102 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.098296	155.0
[M+Na]+	275.080238	160.9
[M-H]-	251.083744	158.6
[M+NH4]+	270.124843	171.9
[M+K]+	291.054178	160.0
[M+H-H2O]+	235.088280	146.8
[M+HCOO]-	297.089221	179.3
[M+CH3COO]-	311.104871	200.8
[M+Na-2H]-	273.065686	157.7
[M]+	252.09047142	155.6
[M]-	252.09156858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe