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
6
Annotation Hits

6
References

5534
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 144.3
[M+Na]+ 220.11688 152.4
[M-H]- 196.12038 144.3
[M+NH4]+ 215.16148 159.5
[M+K]+ 236.09082 150.5
[M+H-H2O]+ 180.12492 135.6
[M+HCOO]- 242.12586 167.5
[M+CH3COO]- 256.14151 190.7
[M+Na-2H]- 218.10233 152.5
[M]+ 197.12711 146.1
[M]- 197.12821 146.1
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.