CID 26757

Selegiline

Structural Information

Molecular Formula
C13H17N
SMILES
C[C@H](CC1=CC=CC=C1)N(C)CC#C
InChI
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
InChIKey
MEZLKOACVSPNER-GFCCVEGCSA-N
Compound name
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3016
References

46165
Patents

187.1361 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 146.1
[M+Na]+ 210.12532 153.8
[M-H]- 186.12882 148.8
[M+NH4]+ 205.16992 163.8
[M+K]+ 226.09926 150.4
[M+H-H2O]+ 170.13336 133.5
[M+HCOO]- 232.13430 164.0
[M+CH3COO]- 246.14995 198.1
[M+Na-2H]- 208.11077 149.5
[M]+ 187.13555 141.1
[M]- 187.13665 141.1
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.