CID 2800344

Methyl benzo[b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8O2S
SMILES
COC(=O)C1=CC2=CC=CC=C2S1
InChI
InChI=1S/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
InChIKey
KRRAZMUPVIGDCU-UHFFFAOYSA-N
Compound name
methyl 1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

274
Patents

192.0245 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 137.8
[M+Na]+ 215.01372 148.7
[M-H]- 191.01722 143.6
[M+NH4]+ 210.05832 161.3
[M+K]+ 230.98766 146.0
[M+H-H2O]+ 175.02176 133.0
[M+HCOO]- 237.02270 158.7
[M+CH3COO]- 251.03835 179.8
[M+Na-2H]- 212.99917 142.2
[M]+ 192.02395 143.5
[M]- 192.02505 143.5
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