CID 45051248

853349-51-6

Structural Information

Molecular Formula
C21H18ClN3O
SMILES
CC1=CC=C(C=C1)C2=NN(C(=O)/C(=C\C3=CC=C(C=C3)Cl)/C2)CCC#N
InChI
InChI=1S/C21H18ClN3O/c1-15-3-7-17(8-4-15)20-14-18(13-16-5-9-19(22)10-6-16)21(26)25(24-20)12-2-11-23/h3-10,13H,2,12,14H2,1H3/b18-13-
InChIKey
NXAOQBSUASOSSN-AQTBWJFISA-N
Compound name
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-6-oxo-4H-pyridazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.11383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12111 187.9
[M+Na]+ 386.10305 198.7
[M-H]- 362.10655 192.1
[M+NH4]+ 381.14765 197.0
[M+K]+ 402.07699 188.4
[M+H-H2O]+ 346.11109 171.1
[M+HCOO]- 408.11203 198.3
[M+CH3COO]- 422.12768 195.7
[M+Na-2H]- 384.08850 187.8
[M]+ 363.11328 183.1
[M]- 363.11438 183.1
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.