CID 85700472

181284-98-0

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂S

SMILES

CCOC(=O)C1=C(C2=C(S1)C=CC(=C2)Cl)N

InChI

InChI=1S/C11H10ClNO2S/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5H,2,13H2,1H3

InChIKey

HNIVAVDDKBZBSV-UHFFFAOYSA-N

Compound name

ethyl 3-amino-5-chloro-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 255.01208 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]+	256.01936	152.7
[M+Na]+	278.00130	164.4
[M-H]-	254.00480	158.2
[M+NH4]+	273.04590	174.4
[M+K]+	293.97524	159.3
[M+H-H2O]+	238.00934	148.6
[M+HCOO]-	300.01028	168.9
[M+CH3COO]-	314.02593	193.0
[M+Na-2H]-	275.98675	154.4
[M]+	255.01153	159.7
[M]-	255.01263	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe