CID 21355398

3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine

Structural Information

Molecular Formula
C12H16F3N
SMILES
CC(C)CC(C1=CC(=CC=C1)C(F)(F)F)N
InChI
InChI=1S/C12H16F3N/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7-8,11H,6,16H2,1-2H3
InChIKey
RCXBZUFVURRCHY-UHFFFAOYSA-N
Compound name
3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

231.12349 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.130766 150.8
[M+Na]+ 254.112708 157.2
[M-H]- 230.116214 149.8
[M+NH4]+ 249.157313 168.3
[M+K]+ 270.086648 154.2
[M+H-H2O]+ 214.120750 142.4
[M+HCOO]- 276.121691 167.9
[M+CH3COO]- 290.137341 195.4
[M+Na-2H]- 252.098156 152.2
[M]+ 231.12294142 144.9
[M]- 231.12403858 144.9
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