CID 69381650

1823347-99-4

Structural Information

Molecular Formula

C₃HBrF₃N₃

SMILES

C1(=NNN=C1Br)C(F)(F)F

InChI

InChI=1S/C3HBrF3N3/c4-2-1(3(5,6)7)8-10-9-2/h(H,8,9,10)

InChIKey

RVXSYEYWBNYFKI-UHFFFAOYSA-N

Compound name

4-bromo-5-(trifluoromethyl)-2H-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.93059 Da
Monoisotopic Mass: 1.5
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]+	215.93787	133.2
[M+Na]+	237.91981	147.5
[M-H]-	213.92331	131.7
[M+NH4]+	232.96441	152.9
[M+K]+	253.89375	136.2
[M+H-H2O]+	197.92785	130.7
[M+HCOO]-	259.92879	148.4
[M+CH3COO]-	273.94444	178.9
[M+Na-2H]-	235.90526	140.6
[M]+	214.93004	146.5
[M]-	214.93114	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe