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]+ 350.93138 172.5
[M+Na]+ 372.91332 183.8
[M-H]- 348.91682 180.4
[M+NH4]+ 367.95792 189.9
[M+K]+ 388.88726 177.6
[M+H-H2O]+ 332.92136 169.2
[M+HCOO]- 394.92230 177.2
[M+CH3COO]- 408.93795 202.0
[M+Na-2H]- 370.89877 171.6
[M]+ 349.92355 181.3
[M]- 349.92465 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.