CID 3802547

618432-20-5

Structural Information

Molecular Formula
C24H14BrF6N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H14BrF6N3O2S/c25-15-5-7-17(8-6-15)34-21(36)18-3-1-2-4-19(18)33-22(34)37-12-20(35)32-16-10-13(23(26,27)28)9-14(11-16)24(29,30)31/h1-11H,12H2,(H,32,35)
InChIKey
HDYZXEJDFBJNEX-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.98944 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.99672 227.6
[M+Na]+ 623.97866 239.7
[M-H]- 599.98216 230.5
[M+NH4]+ 619.02326 233.1
[M+K]+ 639.95260 223.5
[M+H-H2O]+ 583.98670 219.1
[M+HCOO]- 645.98764 231.3
[M+CH3COO]- 660.00329 249.5
[M+Na-2H]- 621.96411 228.6
[M]+ 600.98889 242.4
[M]- 600.98999 242.4
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.