CID 3077939

Brn 4761991

Structural Information

Molecular Formula
C16H18F3NO3
SMILES
CCCCOC1CCC(=O)N1C(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H18F3NO3/c1-2-3-9-23-14-8-7-13(21)20(14)15(22)11-5-4-6-12(10-11)16(17,18)19/h4-6,10,14H,2-3,7-9H2,1H3
InChIKey
NRPSDTLAHJVKTA-UHFFFAOYSA-N
Compound name
5-butoxy-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.12387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13115 173.6
[M+Na]+ 352.11309 180.7
[M-H]- 328.11659 174.8
[M+NH4]+ 347.15769 188.0
[M+K]+ 368.08703 176.9
[M+H-H2O]+ 312.12113 163.7
[M+HCOO]- 374.12207 189.1
[M+CH3COO]- 388.13772 207.1
[M+Na-2H]- 350.09854 172.1
[M]+ 329.12332 171.2
[M]- 329.12442 171.2
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

patents stripe