CID 16072176

Aa-497

Structural Information

Molecular Formula
C14H21NO3
SMILES
CC(C)N[C@H]1CCC2=C([C@@H]1O)C=CC(=C2CO)O
InChI
InChI=1S/C14H21NO3/c1-8(2)15-12-5-3-9-10(14(12)18)4-6-13(17)11(9)7-16/h4,6,8,12,14-18H,3,5,7H2,1-2H3/t12-,14-/m0/s1
InChIKey
BRGJIYTULBITAY-JSGCOSHPSA-N
Compound name
(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

251.15215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.159426 157.7
[M+Na]+ 274.141368 163.4
[M-H]- 250.144874 158.0
[M+NH4]+ 269.185973 174.1
[M+K]+ 290.115308 159.7
[M+H-H2O]+ 234.149410 152.1
[M+HCOO]- 296.150351 173.5
[M+CH3COO]- 310.166001 194.1
[M+Na-2H]- 272.126816 159.5
[M]+ 251.15160142 154.3
[M]- 251.15269858 154.3
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