CID 248714

5509-76-2

Structural Information

Molecular Formula
C19H16Cl2N2O2S
SMILES
CCOC1=C(C(=O)N(N=C1)C2=CC=CC=C2)SCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O2S/c1-2-25-17-11-22-23(14-6-4-3-5-7-14)19(24)18(17)26-12-13-8-9-15(20)16(21)10-13/h3-11H,2,12H2,1H3
InChIKey
KBTMJKPQACLKIV-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethoxy-2-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.03094 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03822 188.0
[M+Na]+ 429.02016 199.3
[M-H]- 405.02366 195.1
[M+NH4]+ 424.06476 198.4
[M+K]+ 444.99410 191.0
[M+H-H2O]+ 389.02820 178.9
[M+HCOO]- 451.02914 195.2
[M+CH3COO]- 465.04479 198.1
[M+Na-2H]- 427.00561 188.4
[M]+ 406.03039 196.4
[M]- 406.03149 196.4
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.