CID 4367631

13159-76-7

Structural Information

Molecular Formula

C₁₅H₁₆ClNO₂

SMILES

COC1=C(C=C(C=C1)CNC2=CC=C(C=C2)Cl)OC

InChI

InChI=1S/C15H16ClNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3

InChIKey

UUDIOVAKFLQNMI-UHFFFAOYSA-N

Compound name

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 277.08694 Da
Monoisotopic Mass: 3.6
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]+	278.09422	161.3
[M+Na]+	300.07616	170.1
[M-H]-	276.07966	168.3
[M+NH4]+	295.12076	178.4
[M+K]+	316.05010	165.3
[M+H-H2O]+	260.08420	154.4
[M+HCOO]-	322.08514	182.3
[M+CH3COO]-	336.10079	201.1
[M+Na-2H]-	298.06161	166.5
[M]+	277.08639	166.3
[M]-	277.08749	166.3

Literature stripe

literature stripe

Patent stripe

patents stripe