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]+ 282.98601 157.9
[M+Na]+ 304.96795 167.6
[M-H]- 280.97145 162.6
[M+NH4]+ 300.01255 177.4
[M+K]+ 320.94189 163.6
[M+H-H2O]+ 264.97599 154.5
[M+HCOO]- 326.97693 165.5
[M+CH3COO]- 340.99258 192.9
[M+Na-2H]- 302.95340 156.1
[M]+ 281.97818 166.0
[M]- 281.97928 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.