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

3014
References

47012
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

literature stripe

Patent stripe

patents stripe