CID 23337874

78201-16-8

Structural Information

Molecular Formula

C₃H₄FN₃O₂S

SMILES

CC1=NC(=NN1)S(=O)(=O)F

InChI

InChI=1S/C3H4FN3O2S/c1-2-5-3(7-6-2)10(4,8)9/h1H3,(H,5,6,7)

InChIKey

SPGZRFMUIFPNFS-UHFFFAOYSA-N

Compound name

5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 165.00082 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]+	166.008096	128.3
[M+Na]+	187.990038	139.9
[M-H]-	163.993544	126.5
[M+NH4]+	183.034643	146.8
[M+K]+	203.963978	137.4
[M+H-H2O]+	147.998080	121.6
[M+HCOO]-	209.999021	143.1
[M+CH3COO]-	224.014671	169.4
[M+Na-2H]-	185.975486	132.2
[M]+	165.00027142	128.7
[M]-	165.00136858	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe