CID 34789

Lometraline

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

CN(C)C1CCCC2=C(C=CC(=C12)Cl)OC

InChI

InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3

InChIKey

MTWNWMGGMZUIMZ-UHFFFAOYSA-N

Compound name

8-chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 356
Patents: 239.1077 Da
Monoisotopic Mass: 3.1
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]+	240.114976	152.6
[M+Na]+	262.096918	160.6
[M-H]-	238.100424	158.2
[M+NH4]+	257.141523	173.1
[M+K]+	278.070858	157.3
[M+H-H2O]+	222.104960	147.0
[M+HCOO]-	284.105901	170.0
[M+CH3COO]-	298.121551	199.0
[M+Na-2H]-	260.082366	156.9
[M]+	239.10715142	155.1
[M]-	239.10824858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe