CID 3053056

69467-06-7

Structural Information

Molecular Formula

C₁₁H₁₁N₃S

SMILES

CC1=CC=C(C=C1)C2=CN=NC(=N2)SC

InChI

InChI=1S/C11H11N3S/c1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2/h3-7H,1-2H3

InChIKey

SBIGNNZSPFBXIC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 217.06737 Da
Monoisotopic Mass: 2.1
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]+	218.07465	145.4
[M+Na]+	240.05659	156.0
[M-H]-	216.06009	148.8
[M+NH4]+	235.10119	160.9
[M+K]+	256.03053	151.0
[M+H-H2O]+	200.06463	136.9
[M+HCOO]-	262.06557	161.8
[M+CH3COO]-	276.08122	158.0
[M+Na-2H]-	238.04204	150.4
[M]+	217.06682	147.8
[M]-	217.06792	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe