CID 5800881

Nsc634627

Structural Information

Molecular Formula
C23H20ClN3O2
SMILES
CC1CN1C2=C(C(=NN(C2=O)C)C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H20ClN3O2/c1-15-14-27(15)22-20(19(28)13-10-16-8-11-18(24)12-9-16)21(25-26(2)23(22)29)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3/b13-10+
InChIKey
YFIBIWDORGBRKZ-JLHYYAGUSA-N
Compound name
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-4-(2-methylaziridin-1-yl)-6-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1244 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13168 201.2
[M+Na]+ 428.11362 212.8
[M-H]- 404.11712 210.1
[M+NH4]+ 423.15822 204.3
[M+K]+ 444.08756 203.2
[M+H-H2O]+ 388.12166 189.7
[M+HCOO]- 450.12260 215.7
[M+CH3COO]- 464.13825 209.9
[M+Na-2H]- 426.09907 200.5
[M]+ 405.12385 206.9
[M]- 405.12495 206.9
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.