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
6
Annotation Hits

42
References

22544
Patents

213.10481 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.112086 145.8
[M+Na]+ 236.094028 154.3
[M-H]- 212.097534 145.9
[M+NH4]+ 231.138633 161.1
[M+K]+ 252.067968 150.5
[M+H-H2O]+ 196.102070 137.6
[M+HCOO]- 258.103011 163.5
[M+CH3COO]- 272.118661 192.3
[M+Na-2H]- 234.079476 150.7
[M]+ 213.10426142 148.2
[M]- 213.10535858 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

literature stripe

Patent stripe

patents stripe