CID 13105158

78609-31-1

Structural Information

Molecular Formula

C₈H₁₄FNO₄

SMILES

CC(C)(C)OC(=O)NC(CF)C(=O)O

InChI

InChI=1S/C8H14FNO4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4H2,1-3H3,(H,10,13)(H,11,12)

InChIKey

PQTDAIHXUZZXQM-UHFFFAOYSA-N

Compound name

3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 207.09068 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]+	208.09796	144.0
[M+Na]+	230.07990	149.6
[M-H]-	206.08340	141.7
[M+NH4]+	225.12450	162.0
[M+K]+	246.05384	150.1
[M+H-H2O]+	190.08794	138.5
[M+HCOO]-	252.08888	162.6
[M+CH3COO]-	266.10453	185.3
[M+Na-2H]-	228.06535	146.4
[M]+	207.09013	143.8
[M]-	207.09123	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe