CID 4103200

3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C18H11F3N2O3S
SMILES
C1C(C(=O)N(C1=O)C2=CC=CC(=C2)C(F)(F)F)SC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C18H11F3N2O3S/c19-18(20,21)10-4-3-5-11(8-10)23-15(24)9-14(16(23)25)27-17-22-12-6-1-2-7-13(12)26-17/h1-8,14H,9H2
InChIKey
CZKINRPZXWCRSS-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.04425 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05153 186.7
[M+Na]+ 415.03347 199.3
[M-H]- 391.03697 193.6
[M+NH4]+ 410.07807 199.8
[M+K]+ 431.00741 194.1
[M+H-H2O]+ 375.04151 177.7
[M+HCOO]- 437.04245 199.4
[M+CH3COO]- 451.05810 197.7
[M+Na-2H]- 413.01892 185.1
[M]+ 392.04370 189.4
[M]- 392.04480 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.