CID 738038

3-chloro-4-methoxybenzylamine

Structural Information

Molecular Formula

C₈H₁₀ClNO

SMILES

COC1=C(C=C(C=C1)CN)Cl

InChI

InChI=1S/C8H10ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5,10H2,1H3

InChIKey

OCNMSDZALRAYEX-UHFFFAOYSA-N

Compound name

(3-chloro-4-methoxyphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 690
Patents: 171.04509 Da
Monoisotopic Mass: 1.2
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]+	172.052366	132.9
[M+Na]+	194.034308	142.5
[M-H]-	170.037814	136.5
[M+NH4]+	189.078913	154.2
[M+K]+	210.008248	138.9
[M+H-H2O]+	154.042350	128.4
[M+HCOO]-	216.043291	153.8
[M+CH3COO]-	230.058941	180.6
[M+Na-2H]-	192.019756	138.9
[M]+	171.04454142	134.8
[M]-	171.04563858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe