CID 78799

5118-80-9

Structural Information

Molecular Formula
C12H12N10
SMILES
C1=CC(=CC(=C1)C2=NC(=NC(=N2)N)N)C3=NC(=NC(=N3)N)N
InChI
InChI=1S/C12H12N10/c13-9-17-7(18-10(14)21-9)5-2-1-3-6(4-5)8-19-11(15)22-12(16)20-8/h1-4H,(H4,13,14,17,18,21)(H4,15,16,19,20,22)
InChIKey
SVOFLTDQIZSKLN-UHFFFAOYSA-N
Compound name
6-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

296.12463 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13191 172.0
[M+Na]+ 319.11385 182.7
[M-H]- 295.11735 174.5
[M+NH4]+ 314.15845 177.4
[M+K]+ 335.08779 174.6
[M+H-H2O]+ 279.12189 160.5
[M+HCOO]- 341.12283 191.8
[M+CH3COO]- 355.13848 181.0
[M+Na-2H]- 317.09930 179.1
[M]+ 296.12408 166.9
[M]- 296.12518 166.9
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

patents stripe