CID 3055973

1,2,4-triazolo(4,3-b)(1,2,4)triazine, 3-methyl-7-phenyl-

Structural Information

Molecular Formula
C11H9N5
SMILES
CC1=NN=C2N1N=CC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C11H9N5/c1-8-14-15-11-13-10(7-12-16(8)11)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
KLZSQSPMBNTOJJ-UHFFFAOYSA-N
Compound name
3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

211.0858 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09308 145.9
[M+Na]+ 234.07502 158.3
[M-H]- 210.07852 147.8
[M+NH4]+ 229.11962 160.7
[M+K]+ 250.04896 152.9
[M+H-H2O]+ 194.08306 135.5
[M+HCOO]- 256.08400 166.3
[M+CH3COO]- 270.09965 158.6
[M+Na-2H]- 232.06047 154.9
[M]+ 211.08525 148.1
[M]- 211.08635 148.1
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