CID 42544307

1017782-63-6

Structural Information

Molecular Formula

C₁₀H₈BrNO₂S

SMILES

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

InChI

InChI=1S/C10H8BrNO2S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4H,12H2,1H3

InChIKey

PZARJZCGTKHODQ-UHFFFAOYSA-N

Compound name

methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 284.94592 Da
Monoisotopic Mass: 3.7
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]+	285.953196	147.1
[M+Na]+	307.935138	161.6
[M-H]-	283.938644	155.2
[M+NH4]+	302.979743	170.1
[M+K]+	323.909078	149.6
[M+H-H2O]+	267.943180	147.7
[M+HCOO]-	329.944121	165.9
[M+CH3COO]-	343.959771	195.9
[M+Na-2H]-	305.920586	151.5
[M]+	284.94537142	170.0
[M]-	284.94646858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe