CID 177546092

Simetryn-sulfonium

Structural Information

Molecular Formula
C9H18N5S
SMILES
CCNC1=NC(=NC(=N1)[S+](C)C)NCC
InChI
InChI=1S/C9H18N5S/c1-5-10-7-12-8(11-6-2)14-9(13-7)15(3)4/h5-6H2,1-4H3,(H2,10,11,12,13,14)/q+1
InChIKey
NMBCYHFVAVLZIW-UHFFFAOYSA-N
Compound name
[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

228.1283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13558 147.0
[M+Na]+ 251.11752 154.5
[M-H]- 227.12102 147.4
[M+NH4]+ 246.16212 161.4
[M+K]+ 267.09146 145.7
[M+H-H2O]+ 211.12556 141.5
[M+HCOO]- 273.12650 163.2
[M+CH3COO]- 287.14215 189.3
[M+Na-2H]- 249.10297 153.2
[M]+ 228.12775 147.6
[M]- 228.12885 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.