CID 3046420

N-cyanoethyl-beta-methoxy-m-trifluoromethylphenethylamine hydrochloride

Structural Information

Molecular Formula
C13H15F3N2O
SMILES
COC(CNCCC#N)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C13H15F3N2O/c1-19-12(9-18-7-3-6-17)10-4-2-5-11(8-10)13(14,15)16/h2,4-5,8,12,18H,3,7,9H2,1H3
InChIKey
LDJWLEHQKRMPTO-UHFFFAOYSA-N
Compound name
3-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11365 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12093 157.8
[M+Na]+ 295.10287 165.6
[M-H]- 271.10637 156.7
[M+NH4]+ 290.14747 172.0
[M+K]+ 311.07681 162.3
[M+H-H2O]+ 255.11091 142.5
[M+HCOO]- 317.11185 173.4
[M+CH3COO]- 331.12750 211.5
[M+Na-2H]- 293.08832 160.8
[M]+ 272.11310 150.3
[M]- 272.11420 150.3
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.