CID 248711

5509-75-1

Structural Information

Molecular Formula
C18H14Cl2N2O2S
SMILES
COC1=C(C(=O)N(N=C1)C2=CC=CC=C2)SCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2N2O2S/c1-24-16-10-21-22(13-5-3-2-4-6-13)18(23)17(16)25-11-12-7-8-14(19)15(20)9-12/h2-10H,11H2,1H3
InChIKey
VDCOTGMNPNVIKJ-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-2-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

392.0153 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.02258 183.7
[M+Na]+ 415.00452 195.5
[M-H]- 391.00802 191.0
[M+NH4]+ 410.04912 194.7
[M+K]+ 430.97846 187.4
[M+H-H2O]+ 375.01256 174.9
[M+HCOO]- 437.01350 191.2
[M+CH3COO]- 451.02915 194.3
[M+Na-2H]- 412.98997 184.7
[M]+ 392.01475 191.8
[M]- 392.01585 191.8
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