CID 12654

Simeton

Structural Information

Molecular Formula
C8H15N5O
SMILES
CCNC1=NC(=NC(=N1)OC)NCC
InChI
InChI=1S/C8H15N5O/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
HKAMKLBXTLTVCN-UHFFFAOYSA-N
Compound name
2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

4981
Patents

197.12766 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.13494 143.3
[M+Na]+ 220.11688 154.3
[M+NH4]+ 215.16148 149.4
[M+K]+ 236.09082 149.0
[M-H]- 196.12038 144.1
[M+Na-2H]- 218.10233 149.3
[M]+ 197.12711 144.7
[M]- 197.12821 144.7
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

patents stripe