CID 699464

7311-95-7

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CCOC(=O)C1=C(SC2=CC=CC=C21)N
InChI
InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKey
XNASJEQIJMDBQN-UHFFFAOYSA-N
Compound name
ethyl 2-amino-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

221.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 146.2
[M+Na]+ 244.04028 157.9
[M+NH4]+ 239.08488 155.2
[M+K]+ 260.01422 151.5
[M-H]- 220.04378 148.8
[M+Na-2H]- 242.02573 151.5
[M]+ 221.05051 148.9
[M]- 221.05161 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe