CID 518961

Methyl 2,5-dichlorothiophene-3-carboxylate

Structural Information

Molecular Formula
C6H4Cl2O2S
SMILES
COC(=O)C1=C(SC(=C1)Cl)Cl
InChI
InChI=1S/C6H4Cl2O2S/c1-10-6(9)3-2-4(7)11-5(3)8/h2H,1H3
InChIKey
VCXPHMKCDRPIDG-UHFFFAOYSA-N
Compound name
methyl 2,5-dichlorothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

209.93091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.93819 137.6
[M+Na]+ 232.92013 149.2
[M-H]- 208.92363 142.2
[M+NH4]+ 227.96473 160.5
[M+K]+ 248.89407 145.0
[M+H-H2O]+ 192.92817 135.0
[M+HCOO]- 254.92911 148.5
[M+CH3COO]- 268.94476 180.5
[M+Na-2H]- 230.90558 138.1
[M]+ 209.93036 144.2
[M]- 209.93146 144.2
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

No patent data available for this compound.