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
2
Annotation Hits

0
References

14
Patents

296.12463 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.131906 172.0
[M+Na]+ 319.113848 182.7
[M-H]- 295.117354 174.5
[M+NH4]+ 314.158453 177.4
[M+K]+ 335.087788 174.6
[M+H-H2O]+ 279.121890 160.5
[M+HCOO]- 341.122831 191.8
[M+CH3COO]- 355.138481 181.0
[M+Na-2H]- 317.099296 179.1
[M]+ 296.12408142 166.9
[M]- 296.12517858 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