CID 79006648

894793-00-1

Structural Information

Molecular Formula

C₅H₆FN₃O₂

SMILES

C1=C(N=NN1CCF)C(=O)O

InChI

InChI=1S/C5H6FN3O2/c6-1-2-9-3-4(5(10)11)7-8-9/h3H,1-2H2,(H,10,11)

InChIKey

GSJGMLUIQODMKZ-UHFFFAOYSA-N

Compound name

1-(2-fluoroethyl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 159.0444 Da
Monoisotopic Mass: -0.2
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]+	160.05168	128.4
[M+Na]+	182.03362	137.9
[M-H]-	158.03712	125.8
[M+NH4]+	177.07822	146.3
[M+K]+	198.00756	136.5
[M+H-H2O]+	142.04166	120.2
[M+HCOO]-	204.04260	148.1
[M+CH3COO]-	218.05825	172.8
[M+Na-2H]-	180.01907	133.2
[M]+	159.04385	128.0
[M]-	159.04495	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe