CID 13905

Simetryn

Structural Information

Molecular Formula
C8H15N5S
SMILES
CCNC1=NC(=NC(=N1)SC)NCC
InChI
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N
Compound name
2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

42
References

22415
Patents

213.10481 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11209 145.8
[M+Na]+ 236.09403 154.3
[M-H]- 212.09753 145.9
[M+NH4]+ 231.13863 161.1
[M+K]+ 252.06797 150.5
[M+H-H2O]+ 196.10207 137.6
[M+HCOO]- 258.10301 163.5
[M+CH3COO]- 272.11866 192.3
[M+Na-2H]- 234.07948 150.7
[M]+ 213.10426 148.2
[M]- 213.10536 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.