CID 121552570

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

Structural Information

Molecular Formula

C₃H₄FN₃O₂S

SMILES

CN1C=NN=C1S(=O)(=O)F

InChI

InChI=1S/C3H4FN3O2S/c1-7-2-5-6-3(7)10(4,8)9/h2H,1H3

InChIKey

CQGYNQOPHBKPQX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	127.5
[M+Na]+	187.990038	139.7
[M-H]-	163.993544	127.2
[M+NH4]+	183.034643	146.8
[M+K]+	203.963978	138.1
[M+H-H2O]+	147.998080	120.6
[M+HCOO]-	209.999021	143.9
[M+CH3COO]-	224.014671	172.0
[M+Na-2H]-	185.975486	131.9
[M]+	165.00027142	129.9
[M]-	165.00136858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe