CID 68973813

2375267-61-9

Structural Information

Molecular Formula

C₈H₉Cl₂NO₂S

SMILES

COC(=O)C(CC1=C(SC(=C1)Cl)Cl)N

InChI

InChI=1S/C8H9Cl2NO2S/c1-13-8(12)5(11)2-4-3-6(9)14-7(4)10/h3,5H,2,11H2,1H3

InChIKey

YQICUKFRYZLYQE-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 252.9731 Da
Monoisotopic Mass: 2.8
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]+	253.98038	152.8
[M+Na]+	275.96232	163.0
[M+NH4]+	271.00692	160.9
[M+K]+	291.93626	157.3
[M-H]-	251.96582	153.6
[M+Na-2H]-	273.94777	155.9
[M]+	252.97255	155.2
[M]-	252.97365	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe