CID 13904

Desmetryn

Structural Information

Molecular Formula
C8H15N5S
SMILES
CC(C)NC1=NC(=NC(=N1)NC)SC
InChI
InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)
InChIKey
HCRWJJJUKUVORR-UHFFFAOYSA-N
Compound name
4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

15
References

11836
Patents

213.10481 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11209 146.5
[M+Na]+ 236.09403 154.7
[M-H]- 212.09753 146.7
[M+NH4]+ 231.13863 161.7
[M+K]+ 252.06797 151.4
[M+H-H2O]+ 196.10207 138.4
[M+HCOO]- 258.10301 163.1
[M+CH3COO]- 272.11866 193.2
[M+Na-2H]- 234.07948 150.3
[M]+ 213.10426 148.3
[M]- 213.10536 148.3
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