CID 76854084

Methyl 4-chloro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
COC(=O)C1=CSC2=C1C(=CC=C2)Cl
InChI
InChI=1S/C10H7ClO2S/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h2-5H,1H3
InChIKey
KEIDFCSCTYQKAA-UHFFFAOYSA-N
Compound name
methyl 4-chloro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.98553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99281 143.8
[M+Na]+ 248.97475 158.2
[M+NH4]+ 244.01935 154.0
[M+K]+ 264.94869 150.5
[M-H]- 224.97825 146.5
[M+Na-2H]- 246.96020 150.2
[M]+ 225.98498 147.5
[M]- 225.98608 147.5
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

No patent data available for this compound.