CID 77125

3576-88-3

Structural Information

Molecular Formula
C6H9N11
SMILES
C1(=NC(=NC(=N1)NC2=NC(=NC(=N2)N)N)N)N
InChI
InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)
InChIKey
YZEZMSPGIPTEBA-UHFFFAOYSA-N
Compound name
2-N-(4,6-diamino-1,3,5-triazin-2-yl)-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9732
Patents

235.10423 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11151 152.8
[M+Na]+ 258.09345 163.2
[M-H]- 234.09695 152.6
[M+NH4]+ 253.13805 160.8
[M+K]+ 274.06739 157.6
[M+H-H2O]+ 218.10149 142.5
[M+HCOO]- 280.10243 174.5
[M+CH3COO]- 294.11808 162.7
[M+Na-2H]- 256.07890 161.6
[M]+ 235.10368 147.1
[M]- 235.10478 147.1
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