CID 830423

620590-31-0

Structural Information

Molecular Formula
C8H13N7S
SMILES
CCNC1=NC2=NNC(=S)N2C(=N1)NCC
InChI
InChI=1S/C8H13N7S/c1-3-9-5-11-6(10-4-2)15-7(12-5)13-14-8(15)16/h3-4H2,1-2H3,(H,14,16)(H2,9,10,11,12,13)
InChIKey
DNFQERGRIVUQFQ-UHFFFAOYSA-N
Compound name
5,7-bis(ethylamino)-2H-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

239.09532 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10260 150.6
[M+Na]+ 262.08454 162.8
[M-H]- 238.08804 148.9
[M+NH4]+ 257.12914 164.8
[M+K]+ 278.05848 156.6
[M+H-H2O]+ 222.09258 142.7
[M+HCOO]- 284.09352 166.8
[M+CH3COO]- 298.10917 162.0
[M+Na-2H]- 260.06999 156.0
[M]+ 239.09477 153.4
[M]- 239.09587 153.4
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