CID 63825

Brn 0701519

Structural Information

Molecular Formula
C18H18ClN3OS
SMILES
CN(C)CCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClN3OS/c1-21(2)11-12-24-18-20-16-6-4-3-5-15(16)17(23)22(18)14-9-7-13(19)8-10-14/h3-10H,11-12H2,1-2H3
InChIKey
CSWHYUAWHDWTIM-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0859 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09318 180.7
[M+Na]+ 382.07512 190.9
[M-H]- 358.07862 187.2
[M+NH4]+ 377.11972 193.9
[M+K]+ 398.04906 184.1
[M+H-H2O]+ 342.08316 171.7
[M+HCOO]- 404.08410 193.0
[M+CH3COO]- 418.09975 191.5
[M+Na-2H]- 380.06057 183.8
[M]+ 359.08535 188.0
[M]- 359.08645 188.0
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.