CID 15959111

Chembl376932

Structural Information

Molecular Formula
C16H14N2OS
SMILES
CSC1=CC=C(C=C1)CC2=NNC(=O)C3=CC=CC=C32
InChI
InChI=1S/C16H14N2OS/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(19)18-17-15/h2-9H,10H2,1H3,(H,18,19)
InChIKey
DGHYIUJWUOYCGX-UHFFFAOYSA-N
Compound name
4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

282.08267 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 162.1
[M+Na]+ 305.07189 172.4
[M-H]- 281.07539 166.2
[M+NH4]+ 300.11649 176.5
[M+K]+ 321.04583 165.0
[M+H-H2O]+ 265.07993 153.8
[M+HCOO]- 327.08087 176.9
[M+CH3COO]- 341.09652 173.4
[M+Na-2H]- 303.05734 167.0
[M]+ 282.08212 164.0
[M]- 282.08322 164.0
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.