CID 57848

100427-81-4

Structural Information

Molecular Formula

C₁₂H₁₇Cl₂N

SMILES

CC(C1=CC=CC=C1)N(CCCl)CCCl

InChI

InChI=1S/C12H17Cl2N/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7-10H2,1H3

InChIKey

HWSWARRLYBPFJT-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-1-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 245.0738 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]+	246.081076	155.0
[M+Na]+	268.063018	161.3
[M-H]-	244.066524	158.4
[M+NH4]+	263.107623	173.8
[M+K]+	284.036958	156.7
[M+H-H2O]+	228.071060	149.7
[M+HCOO]-	290.072001	169.3
[M+CH3COO]-	304.087651	197.9
[M+Na-2H]-	266.048466	158.5
[M]+	245.07325142	159.0
[M]-	245.07434858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe