CID 12707239

79130-51-1

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CN(C)CCC(C1=CC=CC=C1)Cl

InChI

InChI=1S/C11H16ClN/c1-13(2)9-8-11(12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

InChIKey

YJWZCUHMWDKUES-UHFFFAOYSA-N

Compound name

3-chloro-N,N-dimethyl-3-phenylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 197.09712 Da
Monoisotopic Mass: 2.7
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]+	198.10440	144.2
[M+Na]+	220.08634	150.6
[M-H]-	196.08984	148.6
[M+NH4]+	215.13094	164.7
[M+K]+	236.06028	147.9
[M+H-H2O]+	180.09438	138.5
[M+HCOO]-	242.09532	164.0
[M+CH3COO]-	256.11097	190.5
[M+Na-2H]-	218.07179	149.1
[M]+	197.09657	146.8
[M]-	197.09767	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe