CID 115925

Usaf el-77

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CN(C)CCCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H16ClN/c1-13(2)9-3-4-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

LLGYFLPUEUNVOQ-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 197.09712 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]+	198.10440	143.5
[M+Na]+	220.08634	151.1
[M-H]-	196.08984	148.2
[M+NH4]+	215.13094	164.4
[M+K]+	236.06028	148.0
[M+H-H2O]+	180.09438	138.0
[M+HCOO]-	242.09532	164.4
[M+CH3COO]-	256.11097	190.7
[M+Na-2H]-	218.07179	149.0
[M]+	197.09657	147.1
[M]-	197.09767	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe