CID 2759744

91076-95-8

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂S

SMILES

COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Br)N

InChI

InChI=1S/C12H10BrNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3

InChIKey

SUUSCMIMJCHEAB-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-(4-bromophenyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.96155 Da
Monoisotopic Mass: 4.0
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]+	311.96883	155.8
[M+Na]+	333.95077	168.5
[M-H]-	309.95427	165.6
[M+NH4]+	328.99537	176.5
[M+K]+	349.92471	156.2
[M+H-H2O]+	293.95881	155.4
[M+HCOO]-	355.95975	174.2
[M+CH3COO]-	369.97540	200.0
[M+Na-2H]-	331.93622	157.5
[M]+	310.96100	176.7
[M]-	310.96210	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe