CID 3046418

N-cyanomethyl-beta-methoxy-m-trifluoromethylphenethylamine hydrochloride

Structural Information

Molecular Formula
C12H13F3N2O
SMILES
COC(CNCC#N)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H13F3N2O/c1-18-11(8-17-6-5-16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11,17H,6,8H2,1H3
InChIKey
NYVYCNFQWUFJFH-UHFFFAOYSA-N
Compound name
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.098 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10528 153.8
[M+Na]+ 281.08722 161.9
[M-H]- 257.09072 152.9
[M+NH4]+ 276.13182 168.5
[M+K]+ 297.06116 158.9
[M+H-H2O]+ 241.09526 138.6
[M+HCOO]- 303.09620 169.7
[M+CH3COO]- 317.11185 208.8
[M+Na-2H]- 279.07267 157.2
[M]+ 258.09745 146.0
[M]- 258.09855 146.0
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.