CID 21797095

4h-1,2,4-triazole-3-sulfonyl fluoride

Structural Information

Molecular Formula

C₂H₂FN₃O₂S

SMILES

C1=NNC(=N1)S(=O)(=O)F

InChI

InChI=1S/C2H2FN3O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H,4,5,6)

InChIKey

NJTSYRNPMQYKOY-UHFFFAOYSA-N

Compound name

1H-1,2,4-triazole-5-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 150.98517 Da
Monoisotopic Mass: 0.1
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]+	151.99245	124.0
[M+Na]+	173.97439	135.2
[M-H]-	149.97789	122.0
[M+NH4]+	169.01899	142.8
[M+K]+	189.94833	133.0
[M+H-H2O]+	133.98243	117.1
[M+HCOO]-	195.98337	139.2
[M+CH3COO]-	209.99902	165.3
[M+Na-2H]-	171.95984	129.0
[M]+	150.98462	123.7
[M]-	150.98572	123.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe