CID 45266

Mandelic acid, 4-(di-2'-chloroethylamino)-, piperidine salt

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₃

SMILES

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

InChI

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

InChIKey

OGUOEXAPDGLKFQ-UHFFFAOYSA-N

Compound name

2-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydroxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.0429 Da
Monoisotopic Mass: 2.1
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]+	292.050176	160.5
[M+Na]+	314.032118	166.8
[M-H]-	290.035624	162.0
[M+NH4]+	309.076723	176.2
[M+K]+	330.006058	162.3
[M+H-H2O]+	274.040160	156.1
[M+HCOO]-	336.041101	172.1
[M+CH3COO]-	350.056751	199.9
[M+Na-2H]-	312.017566	161.6
[M]+	291.04235142	164.4
[M]-	291.04344858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.