CID 3063189

Sr 95410

Structural Information

Molecular Formula
C14H14N4
SMILES
CC1=NN=C2N1N=CC(=C2)CCC3=CC=CC=C3
InChI
InChI=1S/C14H14N4/c1-11-16-17-14-9-13(10-15-18(11)14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
InChIKey
VYQKSUALEUEYRY-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12184 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.129116 154.3
[M+Na]+ 261.111058 165.3
[M-H]- 237.114564 157.1
[M+NH4]+ 256.155663 169.4
[M+K]+ 277.084998 159.6
[M+H-H2O]+ 221.119100 144.1
[M+HCOO]- 283.120041 175.2
[M+CH3COO]- 297.135691 166.5
[M+Na-2H]- 259.096506 161.9
[M]+ 238.12129142 157.0
[M]- 238.12238858 157.0
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

No patent data available for this compound.