CID 211515

N-(1-ethyl-3-pyrrolidinyl)-alpha,alpha,alpha-trifluoro-m-propionotoluidide fumarate (1:1)

Structural Information

Molecular Formula
C16H21F3N2O
SMILES
CCN1CCC(C1)N(C2=CC=CC(=C2C)C)C(=O)C(F)(F)F
InChI
InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3
InChIKey
FEBNGIPNFABKEV-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-N-(1-ethylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.16058 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.16786 172.1
[M+Na]+ 337.14980 178.5
[M-H]- 313.15330 174.8
[M+NH4]+ 332.19440 187.7
[M+K]+ 353.12374 175.5
[M+H-H2O]+ 297.15784 162.0
[M+HCOO]- 359.15878 188.6
[M+CH3COO]- 373.17443 212.2
[M+Na-2H]- 335.13525 170.2
[M]+ 314.16003 168.1
[M]- 314.16113 168.1
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.