CID 43166739

5-(difluoromethyl)-3-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₄H₅F₂N₃

SMILES

CC1=NC(=NN1)C(F)F

InChI

InChI=1S/C4H5F2N3/c1-2-7-4(3(5)6)9-8-2/h3H,1H3,(H,7,8,9)

InChIKey

PFTVXFCTPWXITA-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-5-methyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 133.04515 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]+	134.05243	121.3
[M+Na]+	156.03437	131.1
[M-H]-	132.03787	117.4
[M+NH4]+	151.07897	140.3
[M+K]+	172.00831	129.2
[M+H-H2O]+	116.04241	112.5
[M+HCOO]-	178.04335	139.6
[M+CH3COO]-	192.05900	169.4
[M+Na-2H]-	154.01982	126.1
[M]+	133.04460	117.2
[M]-	133.04570	117.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe