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]+ 239.12912 154.3
[M+Na]+ 261.11106 165.3
[M-H]- 237.11456 157.1
[M+NH4]+ 256.15566 169.4
[M+K]+ 277.08500 159.6
[M+H-H2O]+ 221.11910 144.1
[M+HCOO]- 283.12004 175.2
[M+CH3COO]- 297.13569 166.5
[M+Na-2H]- 259.09651 161.9
[M]+ 238.12129 157.0
[M]- 238.12239 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.