CID 5157462

618880-48-1

Structural Information

Molecular Formula
C25H17F6N3O3S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H17F6N3O3S/c1-37-18-8-6-17(7-9-18)34-22(36)19-4-2-3-5-20(19)33-23(34)38-13-21(35)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h2-12H,13H2,1H3,(H,32,35)
InChIKey
SUSXETRMMDIGJG-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.0895 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.09678 228.1
[M+Na]+ 576.07872 237.5
[M-H]- 552.08222 228.4
[M+NH4]+ 571.12332 230.9
[M+K]+ 592.05266 228.7
[M+H-H2O]+ 536.08676 211.8
[M+HCOO]- 598.08770 233.0
[M+CH3COO]- 612.10335 249.2
[M+Na-2H]- 574.06417 228.0
[M]+ 553.08895 226.3
[M]- 553.09005 226.3
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.