CID 217254

Brn 2869940

Structural Information

Molecular Formula

C₁₂H₁₈Cl₂N₂O₄

SMILES

C1=C(C=C(C(=C1Cl)N)Cl)C(CNC(CO)(CO)CO)O

InChI

InChI=1S/C12H18Cl2N2O4/c13-8-1-7(2-9(14)11(8)15)10(20)3-16-12(4-17,5-18)6-19/h1-2,10,16-20H,3-6,15H2

InChIKey

PSWFFQDVXIWAOG-UHFFFAOYSA-N

Compound name

2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(hydroxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 324.06436 Da
Monoisotopic Mass: -1.0
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]+	325.071636	168.4
[M+Na]+	347.053578	174.7
[M-H]-	323.057084	166.1
[M+NH4]+	342.098183	180.9
[M+K]+	363.027518	168.6
[M+H-H2O]+	307.061620	165.1
[M+HCOO]-	369.062561	176.4
[M+CH3COO]-	383.078211	202.1
[M+Na-2H]-	345.039026	169.4
[M]+	324.06381142	168.6
[M]-	324.06490858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe