CID 38343

1-naphthol, 1,2,3,4-tetrahydro-2-(dimethylamino)-, benzoate (ester), hydrochloride, (1r-cis)-

Structural Information

Molecular Formula
C19H21NO2
SMILES
CN(C)[C@H]1CCC2=CC=CC=C2[C@H]1OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H21NO2/c1-20(2)17-13-12-14-8-6-7-11-16(14)18(17)22-19(21)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKey
LBQGJHNNGUZLOH-ZWKOTPCHSA-N
Compound name
[(1R,2S)-2-(dimethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

295.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.164506 169.4
[M+Na]+ 318.146448 174.0
[M-H]- 294.149954 177.3
[M+NH4]+ 313.191053 185.5
[M+K]+ 334.120388 171.1
[M+H-H2O]+ 278.154490 160.6
[M+HCOO]- 340.155431 189.9
[M+CH3COO]- 354.171081 209.4
[M+Na-2H]- 316.131896 172.9
[M]+ 295.15668142 168.6
[M]- 295.15777858 168.6
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

No patent data available for this compound.