CID 675234

307545-27-3

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CC1=CC(=CC=C1)CSC2=NC=NN2

InChI

InChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)

InChIKey

SNOLZXFLVLBGMX-UHFFFAOYSA-N

Compound name

5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 205.06737 Da
Monoisotopic Mass: 2.7
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]+	206.07465	143.7
[M+Na]+	228.05659	157.1
[M+NH4]+	223.10119	152.1
[M+K]+	244.03053	149.7
[M-H]-	204.06009	146.2
[M+Na-2H]-	226.04204	151.3
[M]+	205.06682	146.7
[M]-	205.06792	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe