CID 32142

Trebenzomine

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CC1C(CC2=CC=CC=C2O1)N(C)C

InChI

InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3

InChIKey

FDJAKSHVOONYHX-UHFFFAOYSA-N

Compound name

N,N,2-trimethyl-3,4-dihydro-2H-chromen-3-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 47
Patents: 191.13101 Da
Monoisotopic Mass: 2.5
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]+	192.13829	141.9
[M+Na]+	214.12023	148.7
[M-H]-	190.12373	148.3
[M+NH4]+	209.16483	162.0
[M+K]+	230.09417	148.5
[M+H-H2O]+	174.12827	135.5
[M+HCOO]-	236.12921	163.3
[M+CH3COO]-	250.14486	191.0
[M+Na-2H]-	212.10568	148.8
[M]+	191.13046	142.1
[M]-	191.13156	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe