CID 15959117

Chembl206835

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)SC
InChI
InChI=1S/C18H18N2OS/c1-3-20-18(21)16-7-5-4-6-15(16)17(19-20)12-13-8-10-14(22-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKey
RHEAPXBBSKSHMK-UHFFFAOYSA-N
Compound name
2-ethyl-4-[(4-methylsulfanylphenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.11398 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 171.4
[M+Na]+ 333.10320 182.0
[M-H]- 309.10670 176.8
[M+NH4]+ 328.14780 185.6
[M+K]+ 349.07714 175.1
[M+H-H2O]+ 293.11124 162.4
[M+HCOO]- 355.11218 186.9
[M+CH3COO]- 369.12783 182.7
[M+Na-2H]- 331.08865 174.8
[M]+ 310.11343 176.0
[M]- 310.11453 176.0
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

No patent data available for this compound.