CID 15959133

2,6-dimethyl-4-[(4-methylsulfanylphenyl)methyl]phthalazin-1-one

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC1=CC2=C(C=C1)C(=O)N(N=C2CC3=CC=C(C=C3)SC)C
InChI
InChI=1S/C18H18N2OS/c1-12-4-9-15-16(10-12)17(19-20(2)18(15)21)11-13-5-7-14(22-3)8-6-13/h4-10H,11H2,1-3H3
InChIKey
KUEXEOGGLKZMFB-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-[(4-methylsulfanylphenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 171.5
[M+Na]+ 333.10320 183.0
[M-H]- 309.10670 177.3
[M+NH4]+ 328.14780 186.0
[M+K]+ 349.07714 176.1
[M+H-H2O]+ 293.11124 162.7
[M+HCOO]- 355.11218 187.0
[M+CH3COO]- 369.12783 183.2
[M+Na-2H]- 331.08865 174.2
[M]+ 310.11343 176.6
[M]- 310.11453 176.6
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.