CID 1278142

2-{[3-(2-methylpropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C21H20F3N3O2S
SMILES
CC(C)CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H20F3N3O2S/c1-13(2)11-27-19(29)16-8-3-4-9-17(16)26-20(27)30-12-18(28)25-15-7-5-6-14(10-15)21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKey
SPWJUFWCDVWASK-UHFFFAOYSA-N
Compound name
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12283 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13011 200.2
[M+Na]+ 458.11205 208.2
[M-H]- 434.11555 201.0
[M+NH4]+ 453.15665 208.3
[M+K]+ 474.08599 200.9
[M+H-H2O]+ 418.12009 188.1
[M+HCOO]- 480.12103 209.1
[M+CH3COO]- 494.13668 230.3
[M+Na-2H]- 456.09750 200.4
[M]+ 435.12228 201.0
[M]- 435.12338 201.0
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.