CID 278783

53976-15-1

Structural Information

Molecular Formula
C21H21NO4S2
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H21NO4S2/c1-4-26-21(23)19-18(16-8-6-5-7-9-16)15(3)27-20(19)22-28(24,25)17-12-10-14(2)11-13-17/h5-13,22H,4H2,1-3H3
InChIKey
XJOCRCVEBVGUTO-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

415.0912 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09848 198.7
[M+Na]+ 438.08042 206.6
[M-H]- 414.08392 208.6
[M+NH4]+ 433.12502 211.3
[M+K]+ 454.05436 200.4
[M+H-H2O]+ 398.08846 191.2
[M+HCOO]- 460.08940 212.1
[M+CH3COO]- 474.10505 222.5
[M+Na-2H]- 436.06587 197.4
[M]+ 415.09065 204.8
[M]- 415.09175 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.