CID 5706

Xylamine

Structural Information

Molecular Formula

C₁₂H₁₈ClN

SMILES

CCN(CCCl)CC1=CC=CC=C1C

InChI

InChI=1S/C12H18ClN/c1-3-14(9-8-13)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3

InChIKey

XHRCFGDFESIFRG-UHFFFAOYSA-N

Compound name

2-chloro-N-ethyl-N-[(2-methylphenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 37
References: 1134
Patents: 211.11278 Da
Monoisotopic Mass: 3.1
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]+	212.120056	148.3
[M+Na]+	234.101998	155.5
[M-H]-	210.105504	152.8
[M+NH4]+	229.146603	168.6
[M+K]+	250.075938	152.1
[M+H-H2O]+	194.110040	142.6
[M+HCOO]-	256.110981	168.8
[M+CH3COO]-	270.126631	193.7
[M+Na-2H]-	232.087446	153.1
[M]+	211.11223142	152.2
[M]-	211.11332858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe