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]+ 229.135576 147.0
[M+Na]+ 251.117518 154.5
[M-H]- 227.121024 147.4
[M+NH4]+ 246.162123 161.4
[M+K]+ 267.091458 145.7
[M+H-H2O]+ 211.125560 141.5
[M+HCOO]- 273.126501 163.2
[M+CH3COO]- 287.142151 189.3
[M+Na-2H]- 249.102966 153.2
[M]+ 228.12775142 147.6
[M]- 228.12884858 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.