CID 816344

13541-00-9

Structural Information

Molecular Formula

C₁₄H₁₄ClN

SMILES

C1=CC=C(C=C1)CNCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H14ClN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2

InChIKey

NLJKKSSMEUWPKM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-phenylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 231.08148 Da
Monoisotopic Mass: 3.3
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]+	232.088756	150.5
[M+Na]+	254.070698	158.1
[M-H]-	230.074204	156.7
[M+NH4]+	249.115303	168.8
[M+K]+	270.044638	152.1
[M+H-H2O]+	214.078740	143.8
[M+HCOO]-	276.079681	171.3
[M+CH3COO]-	290.095331	191.8
[M+Na-2H]-	252.056146	157.7
[M]+	231.08093142	151.4
[M]-	231.08202858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe