CID 87716

Tert-butyl 8-quinolyl carbonate

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(C)(C)OC(=O)OC1=CC=CC2=C1N=CC=C2

InChI

InChI=1S/C14H15NO3/c1-14(2,3)18-13(16)17-11-8-4-6-10-7-5-9-15-12(10)11/h4-9H,1-3H3

InChIKey

PAAWXPHOQOQYNE-UHFFFAOYSA-N

Compound name

tert-butyl quinolin-8-yl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 245.1052 Da
Monoisotopic Mass: 3.4
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]+	246.11248	155.4
[M+Na]+	268.09442	163.5
[M-H]-	244.09792	158.7
[M+NH4]+	263.13902	172.7
[M+K]+	284.06836	161.5
[M+H-H2O]+	228.10246	148.4
[M+HCOO]-	290.10340	175.2
[M+CH3COO]-	304.11905	192.0
[M+Na-2H]-	266.07987	163.2
[M]+	245.10465	159.0
[M]-	245.10575	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe