CID 116235

63905-44-2

Structural Information

Molecular Formula

C₈H₁₇Cl₂N

SMILES

CC(C)CN(CCCl)CCCl

InChI

InChI=1S/C8H17Cl2N/c1-8(2)7-11(5-3-9)6-4-10/h8H,3-7H2,1-2H3

InChIKey

PFAWYOQBRHIFSI-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-2-methylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 197.0738 Da
Monoisotopic Mass: 2.8
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]+	198.081076	144.5
[M+Na]+	220.063018	151.1
[M-H]-	196.066524	145.1
[M+NH4]+	215.107623	165.6
[M+K]+	236.036958	148.1
[M+H-H2O]+	180.071060	140.9
[M+HCOO]-	242.072001	158.6
[M+CH3COO]-	256.087651	191.0
[M+Na-2H]-	218.048466	147.4
[M]+	197.07325142	149.0
[M]-	197.07434858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe