CID 36488

Beta-alanine, n-(2,3-dihydrophenalen-2-yl)-n-methyl-, methyl ester, hydrochloride

Structural Information

Molecular Formula
C18H21NO2
SMILES
CN(CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1
InChI
InChI=1S/C18H21NO2/c1-19(10-9-17(20)21-2)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14/h3-8,16H,9-12H2,1-2H3
InChIKey
ITWVAVBRVMSEIU-UHFFFAOYSA-N
Compound name
methyl 3-[2,3-dihydro-1H-phenalen-2-yl(methyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 166.7
[M+Na]+ 306.14645 171.7
[M-H]- 282.14995 171.7
[M+NH4]+ 301.19105 184.9
[M+K]+ 322.12039 169.0
[M+H-H2O]+ 266.15449 158.8
[M+HCOO]- 328.15543 186.0
[M+CH3COO]- 342.17108 209.3
[M+Na-2H]- 304.13190 171.8
[M]+ 283.15668 168.8
[M]- 283.15778 168.8
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.