CID 410465

3-amino-6-chloro-4-methyl-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₈ClNO₂S

SMILES

CC1=CC(=CC2=C1C(=C(S2)C(=O)O)N)Cl

InChI

InChI=1S/C10H8ClNO2S/c1-4-2-5(11)3-6-7(4)8(12)9(15-6)10(13)14/h2-3H,12H2,1H3,(H,13,14)

InChIKey

GSUUJOXXVSYMKY-UHFFFAOYSA-N

Compound name

3-amino-6-chloro-4-methyl-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.99643 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]+	242.003706	147.6
[M+Na]+	263.985648	160.0
[M-H]-	239.989154	152.1
[M+NH4]+	259.030253	169.2
[M+K]+	279.959588	154.2
[M+H-H2O]+	223.993690	144.2
[M+HCOO]-	285.994631	162.5
[M+CH3COO]-	300.010281	189.5
[M+Na-2H]-	261.971096	148.8
[M]+	240.99588142	152.9
[M]-	240.99697858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.