CID 688344

149182-72-9

Structural Information

Molecular Formula

C₁₄H₂₀N₂O

SMILES

CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2CN1

InChI

InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

InChIKey

DMJXRYSGXCLCFP-LBPRGKRZSA-N

Compound name

(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 464
Patents: 232.15756 Da
Monoisotopic Mass: 1.7
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]+	233.16484	155.4
[M+Na]+	255.14678	160.3
[M-H]-	231.15028	156.4
[M+NH4]+	250.19138	172.1
[M+K]+	271.12072	156.6
[M+H-H2O]+	215.15482	148.9
[M+HCOO]-	277.15576	171.4
[M+CH3COO]-	291.17141	191.6
[M+Na-2H]-	253.13223	161.1
[M]+	232.15701	150.8
[M]-	232.15811	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe