CID 115927

Dtxsid80981348

Structural Information

Molecular Formula

C₁₀H₁₄ClN

SMILES

CNCCCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H14ClN/c1-12-8-2-3-9-4-6-10(11)7-5-9/h4-7,12H,2-3,8H2,1H3

InChIKey

RQPXUYVJBRRZGS-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-N-methylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 183.08148 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]+	184.088756	138.9
[M+Na]+	206.070698	146.8
[M-H]-	182.074204	142.3
[M+NH4]+	201.115303	159.7
[M+K]+	222.044638	142.5
[M+H-H2O]+	166.078740	133.9
[M+HCOO]-	228.079681	159.6
[M+CH3COO]-	242.095331	184.2
[M+Na-2H]-	204.056146	145.7
[M]+	183.08093142	140.8
[M]-	183.08202858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe