CID 39670

Schembl20644246

Structural Information

Molecular Formula

C₆H₈FN₃O₂

SMILES

C1=C(NC=N1)CC(C(=O)O)(N)F

InChI

InChI=1S/C6H8FN3O2/c7-6(8,5(11)12)1-4-2-9-3-10-4/h2-3H,1,8H2,(H,9,10)(H,11,12)

InChIKey

UNCJLBHXZSSWTD-UHFFFAOYSA-N

Compound name

2-amino-2-fluoro-3-(1H-imidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 173.06006 Da
Monoisotopic Mass: -3.0
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]+	174.06734	133.9
[M+Na]+	196.04928	141.0
[M-H]-	172.05278	130.6
[M+NH4]+	191.09388	151.0
[M+K]+	212.02322	138.6
[M+H-H2O]+	156.05732	126.6
[M+HCOO]-	218.05826	151.9
[M+CH3COO]-	232.07391	173.9
[M+Na-2H]-	194.03473	138.7
[M]+	173.05951	128.7
[M]-	173.06061	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe