CID 3052776

Rasagiline

Structural Information

Molecular Formula
C12H13N
SMILES
C#CCN[C@@H]1CCC2=CC=CC=C12
InChI
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
InChIKey
RUOKEQAAGRXIBM-GFCCVEGCSA-N
Compound name
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

757
References

18494
Patents

171.1048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.112076 141.2
[M+Na]+ 194.094018 151.3
[M-H]- 170.097524 143.7
[M+NH4]+ 189.138623 161.7
[M+K]+ 210.067958 144.5
[M+H-H2O]+ 154.102060 129.5
[M+HCOO]- 216.103001 159.3
[M+CH3COO]- 230.118651 152.8
[M+Na-2H]- 192.079466 146.0
[M]+ 171.10425142 134.1
[M]- 171.10534858 134.1
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