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]+ 259.105276 153.8
[M+Na]+ 281.087218 161.9
[M-H]- 257.090724 152.9
[M+NH4]+ 276.131823 168.5
[M+K]+ 297.061158 158.9
[M+H-H2O]+ 241.095260 138.6
[M+HCOO]- 303.096201 169.7
[M+CH3COO]- 317.111851 208.8
[M+Na-2H]- 279.072666 157.2
[M]+ 258.09745142 146.0
[M]- 258.09854858 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.