CID 7017447

Methyl 6-amino-3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8ClNO2S
SMILES
COC(=O)C1=C(C2=C(S1)C=C(C=C2)N)Cl
InChI
InChI=1S/C10H8ClNO2S/c1-14-10(13)9-8(11)6-3-2-5(12)4-7(6)15-9/h2-4H,12H2,1H3
InChIKey
OHIDFXTUQYNDLX-UHFFFAOYSA-N
Compound name
methyl 6-amino-3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.99643 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.003706 148.1
[M+Na]+ 263.985648 160.3
[M-H]- 239.989154 153.8
[M+NH4]+ 259.030253 170.3
[M+K]+ 279.959588 155.3
[M+H-H2O]+ 223.993690 144.2
[M+HCOO]- 285.994631 164.6
[M+CH3COO]- 300.010281 190.0
[M+Na-2H]- 261.971096 150.3
[M]+ 240.99588142 154.8
[M]- 240.99697858 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe