CID 5289289

5-hydroxy-n-propargyl-1(r)-aminoindan

Structural Information

Molecular Formula
C12H13NO
SMILES
C#CCN[C@@H]1CCC2=C1C=C(C=C2)O
InChI
InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
InChIKey
NRSDGDXUWMMUEV-GFCCVEGCSA-N
Compound name
(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

187.09972 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 144.8
[M+Na]+ 210.088938 155.1
[M-H]- 186.092444 146.4
[M+NH4]+ 205.133543 164.3
[M+K]+ 226.062878 148.3
[M+H-H2O]+ 170.096980 133.5
[M+HCOO]- 232.097921 161.6
[M+CH3COO]- 246.113571 190.9
[M+Na-2H]- 208.074386 148.5
[M]+ 187.09917142 137.6
[M]- 187.10026858 137.6
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