CID 3073971

154106-11-3

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃O₂S

SMILES

CN1C(=NC(=N1)C2=CC=C(C=C2)Cl)S(=O)(=O)C

InChI

InChI=1S/C10H10ClN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-3-5-8(11)6-4-7/h3-6H,1-2H3

InChIKey

KRHDSRWEONQVEF-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 271.01822 Da
Monoisotopic Mass: 1.9
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]+	272.025496	157.2
[M+Na]+	294.007438	170.0
[M-H]-	270.010944	161.6
[M+NH4]+	289.052043	173.3
[M+K]+	309.981378	164.8
[M+H-H2O]+	254.015480	150.3
[M+HCOO]-	316.016421	169.1
[M+CH3COO]-	330.032071	191.9
[M+Na-2H]-	291.992886	159.3
[M]+	271.01767142	163.2
[M]-	271.01876858	163.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.