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]+	166.00810	127.5
[M+Na]+	187.99004	139.7
[M-H]-	163.99354	127.2
[M+NH4]+	183.03464	146.8
[M+K]+	203.96398	138.1
[M+H-H2O]+	147.99808	120.6
[M+HCOO]-	209.99902	143.9
[M+CH3COO]-	224.01467	172.0
[M+Na-2H]-	185.97549	131.9
[M]+	165.00027	129.9
[M]-	165.00137	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe