CID 2814777

Maybridge3_002630

Structural Information

Molecular Formula

C₁₁H₉FN₂O₄

SMILES

C1=CC(=C(C(=C1)F)C#N)NC(=O)COCC(=O)O

InChI

InChI=1S/C11H9FN2O4/c12-8-2-1-3-9(7(8)4-13)14-10(15)5-18-6-11(16)17/h1-3H,5-6H2,(H,14,15)(H,16,17)

InChIKey

NVOBWMGWRSZQSN-UHFFFAOYSA-N

Compound name

2-[2-(2-cyano-3-fluoroanilino)-2-oxoethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 252.05464 Da
Monoisotopic Mass: 0.9
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]+	253.061916	153.2
[M+Na]+	275.043858	161.7
[M-H]-	251.047364	153.9
[M+NH4]+	270.088463	167.3
[M+K]+	291.017798	159.5
[M+H-H2O]+	235.051900	139.4
[M+HCOO]-	297.052841	171.2
[M+CH3COO]-	311.068491	204.7
[M+Na-2H]-	273.029306	155.3
[M]+	252.05409142	148.3
[M]-	252.05518858	148.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.