CID 1415435

477330-84-0

Structural Information

Molecular Formula
C20H19ClN2O2S
SMILES
CC(C)(C)C(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN2O2S/c1-20(2,3)17(24)12-26-19-22-16-7-5-4-6-15(16)18(25)23(19)14-10-8-13(21)9-11-14/h4-11H,12H2,1-3H3
InChIKey
POQUZZJZYOEGLP-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.08557 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09285 189.4
[M+Na]+ 409.07479 199.6
[M-H]- 385.07829 194.7
[M+NH4]+ 404.11939 201.2
[M+K]+ 425.04873 192.3
[M+H-H2O]+ 369.08283 181.1
[M+HCOO]- 431.08377 197.4
[M+CH3COO]- 445.09942 217.8
[M+Na-2H]- 407.06024 191.5
[M]+ 386.08502 196.4
[M]- 386.08612 196.4
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.