CID 210300

Brn 2862096

Structural Information

Molecular Formula
C13H16F3NO
SMILES
CCC(=O)NC(C)CC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C13H16F3NO/c1-3-12(18)17-9(2)7-10-5-4-6-11(8-10)13(14,15)16/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKey
MRUPEFLVOCRKBY-UHFFFAOYSA-N
Compound name
N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1184 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12568 157.1
[M+Na]+ 282.10762 163.4
[M-H]- 258.11112 156.5
[M+NH4]+ 277.15222 173.7
[M+K]+ 298.08156 160.4
[M+H-H2O]+ 242.11566 148.3
[M+HCOO]- 304.11660 175.0
[M+CH3COO]- 318.13225 199.5
[M+Na-2H]- 280.09307 159.1
[M]+ 259.11785 153.3
[M]- 259.11895 153.3
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