CID 10221200

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Structural Information

Molecular Formula
C13H16F3NO2
SMILES
COCCCC(=O)NCC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKey
QLZOWJNFLXSDSH-UHFFFAOYSA-N
Compound name
4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

52
Patents

275.1133 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.120576 160.3
[M+Na]+ 298.102518 166.7
[M-H]- 274.106024 159.6
[M+NH4]+ 293.147123 176.2
[M+K]+ 314.076458 163.8
[M+H-H2O]+ 258.110560 151.1
[M+HCOO]- 320.111501 179.4
[M+CH3COO]- 334.127151 200.6
[M+Na-2H]- 296.087966 163.6
[M]+ 275.11275142 158.6
[M]- 275.11384858 158.6
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

patents stripe