CID 100711

75319-92-5

Structural Information

Molecular Formula
C20H16Cl2N2O3
SMILES
CC(=O)C1=C(C(=NN(C1=O)CCO)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H16Cl2N2O3/c1-12(26)17-18(13-2-6-15(21)7-3-13)19(14-4-8-16(22)9-5-14)23-24(10-11-25)20(17)27/h2-9,25H,10-11H2,1H3
InChIKey
KXBOPIOCLMYKHW-UHFFFAOYSA-N
Compound name
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

402.0538 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.061076 188.5
[M+Na]+ 425.043018 199.6
[M-H]- 401.046524 194.3
[M+NH4]+ 420.087623 197.7
[M+K]+ 441.016958 191.5
[M+H-H2O]+ 385.051060 179.1
[M+HCOO]- 447.052001 198.0
[M+CH3COO]- 461.067651 219.2
[M+Na-2H]- 423.028466 188.9
[M]+ 402.05325142 194.3
[M]- 402.05434858 194.3
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