CID 3762

Isoetharine

Structural Information

Molecular Formula
C13H21NO3
SMILES
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C
InChI
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChIKey
HUYWAWARQUIQLE-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

143
References

16790
Patents

239.15215 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.159426 157.5
[M+Na]+ 262.141368 161.9
[M-H]- 238.144874 157.0
[M+NH4]+ 257.185973 172.9
[M+K]+ 278.115308 159.7
[M+H-H2O]+ 222.149410 151.6
[M+HCOO]- 284.150351 174.8
[M+CH3COO]- 298.166001 192.1
[M+Na-2H]- 260.126816 157.1
[M]+ 239.15160142 155.6
[M]- 239.15269858 155.6
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