CID 49768126

Schembl4374795

Structural Information

Molecular Formula
C19H16ClN3O2
SMILES
C[C@H]1CC(=NNC1=O)CC2=CC(=C(C=C2)Cl)OC3=CC=CC(=C3)C#N
InChI
InChI=1S/C19H16ClN3O2/c1-12-7-15(22-23-19(12)24)8-13-5-6-17(20)18(10-13)25-16-4-2-3-14(9-16)11-21/h2-6,9-10,12H,7-8H2,1H3,(H,23,24)/t12-/m0/s1
InChIKey
DQFXGRHHWNMMJR-LBPRGKRZSA-N
Compound name
3-[2-chloro-5-[[(5S)-5-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

353.0931 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10038 182.7
[M+Na]+ 376.08232 193.4
[M-H]- 352.08582 186.1
[M+NH4]+ 371.12692 191.5
[M+K]+ 392.05626 184.1
[M+H-H2O]+ 336.09036 166.5
[M+HCOO]- 398.09130 192.5
[M+CH3COO]- 412.10695 190.5
[M+Na-2H]- 374.06777 183.4
[M]+ 353.09255 177.7
[M]- 353.09365 177.7
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.