CID 386986

Nsc680297

Structural Information

Molecular Formula
C17H18ClN3O
SMILES
CC1CCN(CC1)C2=NN=C(C=C2C(=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C17H18ClN3O/c1-12-7-9-21(10-8-12)17-14(11-15(18)19-20-17)16(22)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
InChIKey
FLXHAYHAESRZCS-UHFFFAOYSA-N
Compound name
[6-chloro-3-(4-methylpiperidin-1-yl)pyridazin-4-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 173.7
[M+Na]+ 338.10305 180.6
[M-H]- 314.10655 178.3
[M+NH4]+ 333.14765 184.2
[M+K]+ 354.07699 174.0
[M+H-H2O]+ 298.11109 162.6
[M+HCOO]- 360.11203 184.5
[M+CH3COO]- 374.12768 182.9
[M+Na-2H]- 336.08850 175.7
[M]+ 315.11328 171.6
[M]- 315.11438 171.6
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.