CID 15959120

Chembl207323

Structural Information

Molecular Formula
C19H18N2OS
SMILES
CSC1=CC=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)CC=C
InChI
InChI=1S/C19H18N2OS/c1-3-12-21-19(22)17-7-5-4-6-16(17)18(20-21)13-14-8-10-15(23-2)11-9-14/h3-11H,1,12-13H2,2H3
InChIKey
SYPKMXRITUYGTO-UHFFFAOYSA-N
Compound name
4-[(4-methylsulfanylphenyl)methyl]-2-prop-2-enylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.11398 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 175.0
[M+Na]+ 345.10320 185.4
[M-H]- 321.10670 180.2
[M+NH4]+ 340.14780 188.6
[M+K]+ 361.07714 177.7
[M+H-H2O]+ 305.11124 165.8
[M+HCOO]- 367.11218 190.3
[M+CH3COO]- 381.12783 185.9
[M+Na-2H]- 343.08865 177.9
[M]+ 322.11343 179.2
[M]- 322.11453 179.2
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.