CID 2766531

477852-54-3

Structural Information

Molecular Formula
C10H9N7
SMILES
C1=CN=CC=C1C2=NNC(=N2)CN3C=NC=N3
InChI
InChI=1S/C10H9N7/c1-3-11-4-2-8(1)10-14-9(15-16-10)5-17-7-12-6-13-17/h1-4,6-7H,5H2,(H,14,15,16)
InChIKey
RBVLQEBVMNFNCU-UHFFFAOYSA-N
Compound name
4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.09195 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09923 147.1
[M+Na]+ 250.08117 158.1
[M-H]- 226.08467 147.8
[M+NH4]+ 245.12577 157.9
[M+K]+ 266.05511 152.6
[M+H-H2O]+ 210.08921 135.3
[M+HCOO]- 272.09015 165.8
[M+CH3COO]- 286.10580 158.2
[M+Na-2H]- 248.06662 153.0
[M]+ 227.09140 147.3
[M]- 227.09250 147.3
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

No patent data available for this compound.