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

67
Patents

189.98553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.992806 136.8
[M+Na]+ 212.974748 147.0
[M-H]- 188.978254 141.4
[M+NH4]+ 208.019353 160.0
[M+K]+ 228.948688 143.9
[M+H-H2O]+ 172.982790 133.0
[M+HCOO]- 234.983731 152.6
[M+CH3COO]- 248.999381 177.5
[M+Na-2H]- 210.960196 138.0
[M]+ 189.98498142 142.7
[M]- 189.98607858 142.7
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