CID 1843489

477333-32-7

Structural Information

Molecular Formula
C23H15ClF3N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC=CC=C3C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H15ClF3N3O2S/c24-14-9-11-15(12-10-14)30-21(32)16-5-1-3-7-18(16)29-22(30)33-13-20(31)28-19-8-4-2-6-17(19)23(25,26)27/h1-12H,13H2,(H,28,31)
InChIKey
MHHKPQSTMXPLKP-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.05255 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.05983 209.7
[M+Na]+ 512.04177 219.9
[M-H]- 488.04527 213.9
[M+NH4]+ 507.08637 216.2
[M+K]+ 528.01571 210.2
[M+H-H2O]+ 472.04981 196.8
[M+HCOO]- 534.05075 215.7
[M+CH3COO]- 548.06640 216.9
[M+Na-2H]- 510.02722 211.4
[M]+ 489.05200 212.1
[M]- 489.05310 212.1
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.