CID 86109473

Terbutaline ep impurity b hemisulphate

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)N1CC(C2=C(C1)C(=CC(=C2)O)O)O
InChI
InChI=1S/C13H19NO3/c1-13(2,3)14-6-10-9(12(17)7-14)4-8(15)5-11(10)16/h4-5,12,15-17H,6-7H2,1-3H3
InChIKey
IZKYGSKCDUZPHZ-UHFFFAOYSA-N
Compound name
2-tert-butyl-3,4-dihydro-1H-isoquinoline-4,6,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.13649 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 155.7
[M+Na]+ 260.12571 163.5
[M-H]- 236.12921 155.1
[M+NH4]+ 255.17031 172.0
[M+K]+ 276.09965 159.8
[M+H-H2O]+ 220.13375 150.4
[M+HCOO]- 282.13469 169.0
[M+CH3COO]- 296.15034 187.4
[M+Na-2H]- 258.11116 159.7
[M]+ 237.13594 153.3
[M]- 237.13704 153.3
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