CID 71758566

Sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate

Structural Information

Molecular Formula

C₉H₆FNO₂S

SMILES

C1=CC=C2C(=C1)N=C(S2)C(C(=O)O)F

InChI

InChI=1S/C9H6FNO2S/c10-7(9(12)13)8-11-5-3-1-2-4-6(5)14-8/h1-4,7H,(H,12,13)

InChIKey

RJHUYRWBNQVJEG-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-2-fluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.01033 Da
Monoisotopic Mass: 2.4
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]+	212.017606	139.3
[M+Na]+	233.999548	149.7
[M-H]-	210.003054	141.0
[M+NH4]+	229.044153	159.7
[M+K]+	249.973488	146.3
[M+H-H2O]+	194.007590	133.1
[M+HCOO]-	256.008531	155.7
[M+CH3COO]-	270.024181	181.0
[M+Na-2H]-	231.984996	142.2
[M]+	211.00978142	141.7
[M]-	211.01087858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe