CID 2907792

1688-89-7

Structural Information

Molecular Formula
C21H15ClN2OS
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H15ClN2OS/c22-16-10-12-17(13-11-16)24-20(25)18-8-4-5-9-19(18)23-21(24)26-14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
WYECVCVLZHIBLF-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-(4-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.05936 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06664 186.1
[M+Na]+ 401.04858 197.3
[M-H]- 377.05208 194.1
[M+NH4]+ 396.09318 197.6
[M+K]+ 417.02252 188.1
[M+H-H2O]+ 361.05662 176.0
[M+HCOO]- 423.05756 197.3
[M+CH3COO]- 437.07321 196.4
[M+Na-2H]- 399.03403 190.0
[M]+ 378.05881 191.1
[M]- 378.05991 191.1
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.