CID 17954402

3-(3,5-bis-trifluoromethyl-phenyl)-propylamine

Structural Information

Molecular Formula
C11H11F6N
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CCCN
InChI
InChI=1S/C11H11F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6H,1-3,18H2
InChIKey
KGXOHTRDLONUQE-UHFFFAOYSA-N
Compound name
3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.07956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08684 154.6
[M+Na]+ 294.06878 163.5
[M-H]- 270.07228 150.3
[M+NH4]+ 289.11338 170.7
[M+K]+ 310.04272 159.0
[M+H-H2O]+ 254.07682 144.1
[M+HCOO]- 316.07776 169.2
[M+CH3COO]- 330.09341 200.3
[M+Na-2H]- 292.05423 157.2
[M]+ 271.07901 145.5
[M]- 271.08011 145.5
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