CID 78015

4318-79-0

Structural Information

Molecular Formula
C5H8N4
SMILES
C1=CC(=NC(=C1N)N)N
InChI
InChI=1S/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)
InChIKey
IRNVCLJBFOZEPK-UHFFFAOYSA-N
Compound name
pyridine-2,3,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

320
Patents

124.0749 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.08218 122.7
[M+Na]+ 147.06412 131.3
[M-H]- 123.06762 124.5
[M+NH4]+ 142.10872 142.4
[M+K]+ 163.03806 129.0
[M+H-H2O]+ 107.07216 116.2
[M+HCOO]- 169.07310 148.5
[M+CH3COO]- 183.08875 177.1
[M+Na-2H]- 145.04957 129.4
[M]+ 124.07435 117.2
[M]- 124.07545 117.2
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