CID 12593671

Methyl 4-(chlorosulfonyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C6H5ClO4S2
SMILES
COC(=O)C1=CSC=C1S(=O)(=O)Cl
InChI
InChI=1S/C6H5ClO4S2/c1-11-6(8)4-2-12-3-5(4)13(7,9)10/h2-3H,1H3
InChIKey
MRFIBCNQYJJOPN-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

239.93178 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.93906 146.9
[M+Na]+ 262.92100 157.6
[M-H]- 238.92450 151.7
[M+NH4]+ 257.96560 167.9
[M+K]+ 278.89494 153.7
[M+H-H2O]+ 222.92904 143.6
[M+HCOO]- 284.92998 156.5
[M+CH3COO]- 298.94563 182.1
[M+Na-2H]- 260.90645 147.7
[M]+ 239.93123 154.0
[M]- 239.93233 154.0
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