CID 137944003

2260932-03-2

Structural Information

Molecular Formula

C₉H₁₁Br₂NO₂S

SMILES

CCOC(=O)C(CC1=C(SC(=C1)Br)Br)N

InChI

InChI=1S/C9H11Br2NO2S/c1-2-14-9(13)6(12)3-5-4-7(10)15-8(5)11/h4,6H,2-3,12H2,1H3

InChIKey

QBSSVPOZMCTXMD-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-(2,5-dibromothiophen-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 354.88773 Da
Monoisotopic Mass: 3.3
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]+	355.89501	149.1
[M+Na]+	377.87695	160.0
[M-H]-	353.88045	155.8
[M+NH4]+	372.92155	168.1
[M+K]+	393.85089	143.6
[M+H-H2O]+	337.88499	155.9
[M+HCOO]-	399.88593	161.3
[M+CH3COO]-	413.90158	210.8
[M+Na-2H]-	375.86240	150.7
[M]+	354.88718	184.6
[M]-	354.88828	184.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe