CID 3039456

N-cyanomethyl-alpha-methyl-3-trifluoromethylphenethylamine hydrochloride

Structural Information

Molecular Formula
C12H13F3N2
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCC#N
InChI
InChI=1S/C12H13F3N2/c1-9(17-6-5-16)7-10-3-2-4-11(8-10)12(13,14)15/h2-4,8-9,17H,6-7H2,1H3
InChIKey
ZSIANNITNKPFET-UHFFFAOYSA-N
Compound name
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.10309 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11037 151.5
[M+Na]+ 265.09231 159.7
[M-H]- 241.09581 150.7
[M+NH4]+ 260.13691 166.8
[M+K]+ 281.06625 156.2
[M+H-H2O]+ 225.10035 136.5
[M+HCOO]- 287.10129 167.2
[M+CH3COO]- 301.11694 207.1
[M+Na-2H]- 263.07776 154.8
[M]+ 242.10254 142.4
[M]- 242.10364 142.4
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