CID 174054

64484-44-2

Structural Information

Molecular Formula

C₉H₁₂N₄O₂S

SMILES

CC(C)(C)C1=NN2C(=NC(=O)N(C2=O)C)S1

InChI

InChI=1S/C9H12N4O2S/c1-9(2,3)5-11-13-7(16-5)10-6(14)12(4)8(13)15/h1-4H3

InChIKey

NLVPKJRYZOIZGV-UHFFFAOYSA-N

Compound name

2-tert-butyl-6-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.0681 Da
Monoisotopic Mass: 1.6
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]+	241.07538	153.0
[M+Na]+	263.05732	167.9
[M-H]-	239.06082	154.6
[M+NH4]+	258.10192	170.1
[M+K]+	279.03126	163.9
[M+H-H2O]+	223.06536	146.7
[M+HCOO]-	285.06630	168.5
[M+CH3COO]-	299.08195	190.3
[M+Na-2H]-	261.04277	156.9
[M]+	240.06755	160.7
[M]-	240.06865	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe