CID 386613

Nsc679067

Structural Information

Molecular Formula
C17H22N6O
SMILES
CCCCCCNC1=NNC(=O)C2=C1N=NN2CC3=CC=CC=C3
InChI
InChI=1S/C17H22N6O/c1-2-3-4-8-11-18-16-14-15(17(24)21-20-16)23(22-19-14)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,18,20)(H,21,24)
InChIKey
YUAMHSCCYGKSFX-UHFFFAOYSA-N
Compound name
1-benzyl-4-(hexylamino)-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.18552 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19280 178.4
[M+Na]+ 349.17474 187.6
[M-H]- 325.17824 178.6
[M+NH4]+ 344.21934 187.7
[M+K]+ 365.14868 180.1
[M+H-H2O]+ 309.18278 167.1
[M+HCOO]- 371.18372 196.8
[M+CH3COO]- 385.19937 187.5
[M+Na-2H]- 347.16019 184.0
[M]+ 326.18497 181.3
[M]- 326.18607 181.3
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.