CID 137698507

Tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)C1CCNC2=C1C=C(C=C2)Br

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)10-6-7-16-12-5-4-9(15)8-11(10)12/h4-5,8,10,16H,6-7H2,1-3H3

InChIKey

KNSSXPAAXKJIFJ-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.0521 Da
Monoisotopic Mass: 3.5
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]+	312.059376	166.8
[M+Na]+	334.041318	176.1
[M-H]-	310.044824	170.7
[M+NH4]+	329.085923	184.5
[M+K]+	350.015258	164.5
[M+H-H2O]+	294.049360	166.6
[M+HCOO]-	356.050301	179.7
[M+CH3COO]-	370.065951	199.3
[M+Na-2H]-	332.026766	172.0
[M]+	311.05155142	183.4
[M]-	311.05264858	183.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.