CID 3053025

69466-60-0

Structural Information

Molecular Formula

C₁₀H₈ClN₃S

SMILES

CSC1=NC(=CN=N1)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C10H8ClN3S/c1-15-10-13-9(6-12-14-10)7-3-2-4-8(11)5-7/h2-6H,1H3

InChIKey

VZWLMFMRSUDPAQ-UHFFFAOYSA-N

Compound name

5-(3-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 237.01274 Da
Monoisotopic Mass: 2.3
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]+	238.02002	148.4
[M+Na]+	260.00196	165.6
[M+NH4]+	255.04656	157.8
[M+K]+	275.97590	154.9
[M-H]-	236.00546	152.5
[M+Na-2H]-	257.98741	158.4
[M]+	237.01219	153.0
[M]-	237.01329	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe