CID 485444

Benzenemethanamine, n-butyl-4-chloro-3-(trifluoromethyl)-

Structural Information

Molecular Formula
C12H15ClF3N
SMILES
CCCCNCC1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-11(13)10(7-9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3
InChIKey
GVZRNLWBYBKSTQ-UHFFFAOYSA-N
Compound name
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.0845 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09178 155.7
[M+Na]+ 288.07372 164.3
[M-H]- 264.07722 155.2
[M+NH4]+ 283.11832 173.4
[M+K]+ 304.04766 158.6
[M+H-H2O]+ 248.08176 147.9
[M+HCOO]- 310.08270 170.9
[M+CH3COO]- 324.09835 199.2
[M+Na-2H]- 286.05917 159.5
[M]+ 265.08395 154.6
[M]- 265.08505 154.6
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.