CID 2778643

3-chloro-4-(propane-2-sulfonyl)-thiophene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C9H11ClO4S2
SMILES
CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)OC
InChI
InChI=1S/C9H11ClO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,1-3H3
InChIKey
GSPZSQFFTHVUHB-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.97873 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.986006 157.9
[M+Na]+ 304.967948 167.6
[M-H]- 280.971454 162.6
[M+NH4]+ 300.012553 177.4
[M+K]+ 320.941888 163.6
[M+H-H2O]+ 264.975990 154.5
[M+HCOO]- 326.976931 165.5
[M+CH3COO]- 340.992581 192.9
[M+Na-2H]- 302.953396 156.1
[M]+ 281.97818142 166.0
[M]- 281.97927858 166.0
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

No patent data available for this compound.