CID 84732414

1496511-49-9

Structural Information

Molecular Formula

C₃H₄ClN₃O₂S

SMILES

CN1N=CC(=N1)S(=O)(=O)Cl

InChI

InChI=1S/C3H4ClN3O2S/c1-7-5-2-3(6-7)10(4,8)9/h2H,1H3

InChIKey

UMBLUOCAGHLXNI-UHFFFAOYSA-N

Compound name

2-methyltriazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 180.97127 Da
Monoisotopic Mass: 0.6
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]+	181.97855	131.6
[M+Na]+	203.96049	144.2
[M-H]-	179.96399	132.7
[M+NH4]+	199.00509	151.1
[M+K]+	219.93443	141.4
[M+H-H2O]+	163.96853	126.0
[M+HCOO]-	225.96947	144.3
[M+CH3COO]-	239.98512	173.2
[M+Na-2H]-	201.94594	136.0
[M]+	180.97072	136.5
[M]-	180.97182	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe