CID 177546095

Simetryn-sulfone

Structural Information

Molecular Formula

C₄H₇N₅O₂S

SMILES

CS(=O)(=O)C1=NC(=NC(=N1)N)N

InChI

InChI=1S/C4H7N5O2S/c1-12(10,11)4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)

InChIKey

OKMJVRZHXQVGSN-UHFFFAOYSA-N

Compound name

6-methylsulfonyl-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 189.03204 Da
Monoisotopic Mass: -1.2
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]+	190.039316	137.3
[M+Na]+	212.021258	148.0
[M-H]-	188.024764	137.2
[M+NH4]+	207.065863	152.7
[M+K]+	227.995198	144.5
[M+H-H2O]+	172.029300	130.2
[M+HCOO]-	234.030241	154.1
[M+CH3COO]-	248.045891	182.2
[M+Na-2H]-	210.006706	142.7
[M]+	189.03149142	137.0
[M]-	189.03258858	137.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.