CID 165691456

2742652-79-3

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

CC1=C(C2=C(CN(CC2)C(=O)OC(C)(C)C)C=C1)Br

InChI

InChI=1S/C15H20BrNO2/c1-10-5-6-11-9-17(8-7-12(11)13(10)16)14(18)19-15(2,3)4/h5-6H,7-9H2,1-4H3

InChIKey

JYVMCCJJISEFBZ-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.06775 Da
Monoisotopic Mass: 3.7
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]+	326.075026	170.1
[M+Na]+	348.056968	180.4
[M-H]-	324.060474	175.6
[M+NH4]+	343.101573	188.4
[M+K]+	364.030908	169.6
[M+H-H2O]+	308.065010	169.8
[M+HCOO]-	370.065951	184.2
[M+CH3COO]-	384.081601	205.0
[M+Na-2H]-	346.042416	174.7
[M]+	325.06720142	189.1
[M]-	325.06829858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.