CID 13291027

31862-80-3

Structural Information

Molecular Formula

C₆H₄BrNO₄S

SMILES

COC(=O)C1=CC(=C(S1)[N+](=O)[O-])Br

InChI

InChI=1S/C6H4BrNO4S/c1-12-6(9)4-2-3(7)5(13-4)8(10)11/h2H,1H3

InChIKey

HGQUBXGVOBVNJN-UHFFFAOYSA-N

Compound name

methyl 4-bromo-5-nitrothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 264.90445 Da
Monoisotopic Mass: 2.6
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]+	265.91173	142.2
[M+Na]+	287.89367	154.5
[M-H]-	263.89717	149.5
[M+NH4]+	282.93827	164.0
[M+K]+	303.86761	140.4
[M+H-H2O]+	247.90171	146.5
[M+HCOO]-	309.90265	161.4
[M+CH3COO]-	323.91830	183.4
[M+Na-2H]-	285.87912	147.1
[M]+	264.90390	163.2
[M]-	264.90500	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe