CID 5706838

73535-73-6

Structural Information

Molecular Formula
C12H8ClN3
SMILES
C1=CC=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl
InChI
InChI=1S/C12H8ClN3/c13-12-7-6-11(15-16-12)10(8-14)9-4-2-1-3-5-9/h1-7,10H
InChIKey
AVFQUMVXIBTANI-UHFFFAOYSA-N
Compound name
2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

229.04068 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.047956 148.9
[M+Na]+ 252.029898 159.6
[M-H]- 228.033404 150.9
[M+NH4]+ 247.074503 162.6
[M+K]+ 268.003838 152.9
[M+H-H2O]+ 212.037940 133.8
[M+HCOO]- 274.038881 162.1
[M+CH3COO]- 288.054531 159.3
[M+Na-2H]- 250.015346 154.8
[M]+ 229.04013142 144.4
[M]- 229.04122858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe