CID 3052758

69249-25-8

Structural Information

Molecular Formula

C₈H₁₃N₃S

SMILES

CC(C)(C)C1=CN=NC(=N1)SC

InChI

InChI=1S/C8H13N3S/c1-8(2,3)6-5-9-11-7(10-6)12-4/h5H,1-4H3

InChIKey

PEMYPKAACOIDHG-UHFFFAOYSA-N

Compound name

5-tert-butyl-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 183.08302 Da
Monoisotopic Mass: 1.7
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]+	184.09030	140.1
[M+Na]+	206.07224	150.0
[M-H]-	182.07574	140.3
[M+NH4]+	201.11684	157.3
[M+K]+	222.04618	147.2
[M+H-H2O]+	166.08028	133.1
[M+HCOO]-	228.08122	154.3
[M+CH3COO]-	242.09687	181.2
[M+Na-2H]-	204.05769	145.1
[M]+	183.08247	143.0
[M]-	183.08357	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe