CID 71018

1208-03-3

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂NO

SMILES

C1=CC(=CC=C1C=O)N(CCCl)CCCl

InChI

InChI=1S/C11H13Cl2NO/c12-5-7-14(8-6-13)11-3-1-10(9-15)2-4-11/h1-4,9H,5-8H2

InChIKey

PXUFHXLGUJLBMI-UHFFFAOYSA-N

Compound name

4-[bis(2-chloroethyl)amino]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 124
Patents: 245.03741 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]+	246.04469	151.7
[M+Na]+	268.02663	160.0
[M-H]-	244.03013	155.7
[M+NH4]+	263.07123	170.9
[M+K]+	284.00057	155.1
[M+H-H2O]+	228.03467	146.8
[M+HCOO]-	290.03561	167.8
[M+CH3COO]-	304.05126	196.3
[M+Na-2H]-	266.01208	156.3
[M]+	245.03686	157.1
[M]-	245.03796	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe