CID 1158647

431065-89-3

Structural Information

Molecular Formula
C22H15ClN2O2S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15ClN2O2S/c23-16-10-12-17(13-11-16)25-21(27)18-8-4-5-9-19(18)24-22(25)28-14-20(26)15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
NGVMLIFHDGWLQH-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-phenacylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0543 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06158 192.5
[M+Na]+ 429.04352 202.7
[M-H]- 405.04702 200.5
[M+NH4]+ 424.08812 202.5
[M+K]+ 445.01746 194.1
[M+H-H2O]+ 389.05156 182.3
[M+HCOO]- 451.05250 202.6
[M+CH3COO]- 465.06815 202.1
[M+Na-2H]- 427.02897 195.1
[M]+ 406.05375 198.0
[M]- 406.05485 198.0
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.