CID 73994850

Methyl 5-(2-chlorophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C12H8Cl2O4S2
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=CC=C2Cl)S(=O)(=O)Cl
InChI
InChI=1S/C12H8Cl2O4S2/c1-18-12(15)11-10(20(14,16)17)6-9(19-11)7-4-2-3-5-8(7)13/h2-6H,1H3
InChIKey
RCRMASVPFBSTGS-UHFFFAOYSA-N
Compound name
methyl 5-(2-chlorophenyl)-3-chlorosulfonylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.9241 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.931376 172.5
[M+Na]+ 372.913318 183.8
[M-H]- 348.916824 180.4
[M+NH4]+ 367.957923 189.9
[M+K]+ 388.887258 177.6
[M+H-H2O]+ 332.921360 169.2
[M+HCOO]- 394.922301 177.2
[M+CH3COO]- 408.937951 202.0
[M+Na-2H]- 370.898766 171.6
[M]+ 349.92355142 181.3
[M]- 349.92464858 181.3
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.