CID 727636

306934-99-6

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₂S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)N

InChI

InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3

InChIKey

SEWFWRCESBYGFS-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 324.9772 Da
Monoisotopic Mass: 4.3
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]+	325.98448	160.3
[M+Na]+	347.96642	172.5
[M-H]-	323.96992	169.9
[M+NH4]+	343.01102	180.4
[M+K]+	363.94036	160.0
[M+H-H2O]+	307.97446	159.7
[M+HCOO]-	369.97540	178.3
[M+CH3COO]-	383.99105	202.8
[M+Na-2H]-	345.95187	161.5
[M]+	324.97665	181.5
[M]-	324.97775	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe