CID 3060323

B 715

Structural Information

Molecular Formula

C₈H₁₇Cl₂N

SMILES

C(CCCl)CNCCCCCl

InChI

InChI=1S/C8H17Cl2N/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-8H2

InChIKey

NGWJIJOUKALLTN-UHFFFAOYSA-N

Compound name

4-chloro-N-(4-chlorobutyl)butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 197.0738 Da
Monoisotopic Mass: 2.4
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	144.4
[M+Na]+	220.063018	151.0
[M-H]-	196.066524	143.2
[M+NH4]+	215.107623	164.7
[M+K]+	236.036958	146.2
[M+H-H2O]+	180.071060	140.8
[M+HCOO]-	242.072001	158.8
[M+CH3COO]-	256.087651	186.7
[M+Na-2H]-	218.048466	149.2
[M]+	197.07325142	148.0
[M]-	197.07434858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe