CID 14145082

113387-58-9

Structural Information

Molecular Formula
C12H9ClO4S2
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)S(=O)(=O)Cl
InChI
InChI=1S/C12H9ClO4S2/c1-17-12(14)11-10(19(13,15)16)7-9(18-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
PVEJBOPTYAPXOM-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

315.96307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.97035 167.9
[M+Na]+ 338.95229 178.4
[M-H]- 314.95579 175.8
[M+NH4]+ 333.99689 185.9
[M+K]+ 354.92623 173.0
[M+H-H2O]+ 298.96033 163.4
[M+HCOO]- 360.96127 177.5
[M+CH3COO]- 374.97692 196.5
[M+Na-2H]- 336.93774 168.0
[M]+ 315.96252 175.4
[M]- 315.96362 175.4
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