CID 3061054

3(2h)-pyridazinone, 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-(formyloxy)ethyl)-

Structural Information

Molecular Formula
C21H16Cl2N2O4
SMILES
CC(=O)C1=C(C(=NN(C1=O)CCOC=O)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H16Cl2N2O4/c1-13(27)18-19(14-2-6-16(22)7-3-14)20(15-4-8-17(23)9-5-15)24-25(21(18)28)10-11-29-12-26/h2-9,12H,10-11H2,1H3
InChIKey
JYGICDRMWDXYQB-UHFFFAOYSA-N
Compound name
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

430.0487 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05598 194.5
[M+Na]+ 453.03792 205.6
[M-H]- 429.04142 201.6
[M+NH4]+ 448.08252 203.0
[M+K]+ 469.01186 198.3
[M+H-H2O]+ 413.04596 184.3
[M+HCOO]- 475.04690 205.5
[M+CH3COO]- 489.06255 225.7
[M+Na-2H]- 451.02337 194.8
[M]+ 430.04815 203.1
[M]- 430.04925 203.1
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

patents stripe