CID 19130

Natrin

Structural Information

Molecular Formula

C₈H₇Cl₃O₅S

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOS(=O)(=O)O

InChI

InChI=1S/C8H7Cl3O5S/c9-5-3-7(11)8(4-6(5)10)15-1-2-16-17(12,13)14/h3-4H,1-2H2,(H,12,13,14)

InChIKey

YWNCRLWPJZLWGH-UHFFFAOYSA-N

Compound name

2-(2,4,5-trichlorophenoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 319.908 Da
Monoisotopic Mass: 2.7
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]+	320.91528	164.3
[M+Na]+	342.89722	176.8
[M+NH4]+	337.94182	170.9
[M+K]+	358.87116	169.3
[M-H]-	318.90072	163.3
[M+Na-2H]-	340.88267	168.0
[M]+	319.90745	166.9
[M]-	319.90855	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe