CID 71695482

1-methyl-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula

C₅H₄F₃N₃O₂

SMILES

CN1C(=C(N=N1)C(=O)O)C(F)(F)F

InChI

InChI=1S/C5H4F3N3O2/c1-11-3(5(6,7)8)2(4(12)13)9-10-11/h1H3,(H,12,13)

InChIKey

QLDVKXHHCZEGAU-UHFFFAOYSA-N

Compound name

1-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.02556 Da
Monoisotopic Mass: 0.5
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]+	196.032836	133.4
[M+Na]+	218.014778	144.4
[M-H]-	194.018284	128.9
[M+NH4]+	213.059383	150.2
[M+K]+	233.988718	142.5
[M+H-H2O]+	178.022820	124.5
[M+HCOO]-	240.023761	149.4
[M+CH3COO]-	254.039411	179.2
[M+Na-2H]-	216.000226	137.3
[M]+	195.02501142	130.4
[M]-	195.02610858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe