CID 603501

445025-82-1

Structural Information

Molecular Formula

C₈H₆F₂N₄O₂

SMILES

CC1=NC2=NC(=NN2C(=C1)C(F)F)C(=O)O

InChI

InChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)

InChIKey

VIQHWADMQYGCLE-UHFFFAOYSA-N

Compound name

7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 14
Patents: 228.04588 Da
Monoisotopic Mass: 1.0
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]+	229.05316	145.2
[M+Na]+	251.03510	155.7
[M+NH4]+	246.07970	149.3
[M+K]+	267.00904	154.2
[M-H]-	227.03860	140.5
[M+Na-2H]-	249.02055	148.0
[M]+	228.04533	144.8
[M]-	228.04643	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe