CID 86109473

2732347-49-6

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	238.143766	155.7
[M+Na]+	260.125708	163.5
[M-H]-	236.129214	155.1
[M+NH4]+	255.170313	172.0
[M+K]+	276.099648	159.8
[M+H-H2O]+	220.133750	150.4
[M+HCOO]-	282.134691	169.0
[M+CH3COO]-	296.150341	187.4
[M+Na-2H]-	258.111156	159.7
[M]+	237.13594142	153.3
[M]-	237.13703858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe