CID 28580

17528-53-9

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₃

SMILES

C1=CC(=CC=C1N(CCCl)CCCl)OCC(=O)O

InChI

InChI=1S/C12H15Cl2NO3/c13-5-7-15(8-6-14)10-1-3-11(4-2-10)18-9-12(16)17/h1-4H,5-9H2,(H,16,17)

InChIKey

IVWVTSYBZDGRSH-UHFFFAOYSA-N

Compound name

2-[4-[bis(2-chloroethyl)amino]phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
Patents: 291.0429 Da
Monoisotopic Mass: 3.1
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]+	292.05018	160.9
[M+Na]+	314.03212	167.9
[M-H]-	290.03562	163.6
[M+NH4]+	309.07672	177.4
[M+K]+	330.00606	163.6
[M+H-H2O]+	274.04016	156.0
[M+HCOO]-	336.04110	174.9
[M+CH3COO]-	350.05675	201.4
[M+Na-2H]-	312.01757	163.6
[M]+	291.04235	167.1
[M]-	291.04345	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe