CID 278784

53976-12-8

Structural Information

Molecular Formula
C16H19NO4S2
SMILES
CCOC(=O)C1=C(SC(=C1C)C)NS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H19NO4S2/c1-5-21-16(18)14-11(3)12(4)22-15(14)17-23(19,20)13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3
InChIKey
QDCDAHOTAMZQPS-UHFFFAOYSA-N
Compound name
ethyl 4,5-dimethyl-2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.07556 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08284 181.1
[M+Na]+ 376.06478 189.7
[M-H]- 352.06828 188.3
[M+NH4]+ 371.10938 196.7
[M+K]+ 392.03872 184.6
[M+H-H2O]+ 336.07282 174.8
[M+HCOO]- 398.07376 194.4
[M+CH3COO]- 412.08941 211.9
[M+Na-2H]- 374.05023 179.6
[M]+ 353.07501 188.0
[M]- 353.07611 188.0
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.