CID 21149942

2-(bis-(2-chloroethyl)amino)propiophenone hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO

SMILES

CC(C(=O)C1=CC=CC=C1)N(CCCl)CCCl

InChI

InChI=1S/C13H17Cl2NO/c1-11(16(9-7-14)10-8-15)13(17)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

InChIKey

XWAWAMINSOCAFT-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)amino]-1-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.06873 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]+	274.076006	161.0
[M+Na]+	296.057948	167.0
[M-H]-	272.061454	164.5
[M+NH4]+	291.102553	178.6
[M+K]+	312.031888	162.6
[M+H-H2O]+	256.065990	155.7
[M+HCOO]-	318.066931	174.6
[M+CH3COO]-	332.082581	202.7
[M+Na-2H]-	294.043396	162.9
[M]+	273.06818142	165.7
[M]-	273.06927858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.