CID 485419

Benzenemethanamine, n-pentyl-3-(trifluoromethyl)-

Structural Information

Molecular Formula
C13H18F3N
SMILES
CCCCCNCC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C13H18F3N/c1-2-3-4-8-17-10-11-6-5-7-12(9-11)13(14,15)16/h5-7,9,17H,2-4,8,10H2,1H3
InChIKey
NBCWWPAZNKQXBT-UHFFFAOYSA-N
Compound name
N-[[3-(trifluoromethyl)phenyl]methyl]pentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

245.13913 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14641 154.8
[M+Na]+ 268.12835 161.3
[M-H]- 244.13185 154.0
[M+NH4]+ 263.17295 172.2
[M+K]+ 284.10229 157.4
[M+H-H2O]+ 228.13639 145.9
[M+HCOO]- 290.13733 174.3
[M+CH3COO]- 304.15298 197.4
[M+Na-2H]- 266.11380 159.2
[M]+ 245.13858 151.7
[M]- 245.13968 151.7
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