CID 12926494

Methyl 5-(chloromethyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
COC(=O)C1=CSC(=C1)CCl
InChI
InChI=1S/C7H7ClO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3
InChIKey
NKSDIKYUNDQYSA-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

189.98553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99281 137.6
[M+Na]+ 212.97475 149.2
[M+NH4]+ 208.01935 146.8
[M+K]+ 228.94869 142.8
[M-H]- 188.97825 138.9
[M+Na-2H]- 210.96020 142.3
[M]+ 189.98498 140.2
[M]- 189.98608 140.2
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