CID 485443

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

Structural Information

Molecular Formula
C11H13ClF3N
SMILES
CCCNCC1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C11H13ClF3N/c1-2-5-16-7-8-3-4-10(12)9(6-8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3
InChIKey
PTLXXVBCRKWKNU-UHFFFAOYSA-N
Compound name
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

251.06886 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07614 151.0
[M+Na]+ 274.05808 160.0
[M-H]- 250.06158 150.7
[M+NH4]+ 269.10268 169.2
[M+K]+ 290.03202 154.5
[M+H-H2O]+ 234.06612 143.4
[M+HCOO]- 296.06706 166.5
[M+CH3COO]- 310.08271 196.2
[M+Na-2H]- 272.04353 155.3
[M]+ 251.06831 149.5
[M]- 251.06941 149.5
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