CID 104320

52779-57-4

Structural Information

Molecular Formula
C19H20O5S
SMILES
CCOC(=O)C(C)(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)OCC
InChI
InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3
InChIKey
RSUSQCKVKWHQFM-UHFFFAOYSA-N
Compound name
diethyl 2-methyl-2-[4-(thiophene-2-carbonyl)phenyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

360.10315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.110426 187.0
[M+Na]+ 383.092368 192.3
[M-H]- 359.095874 193.6
[M+NH4]+ 378.136973 201.5
[M+K]+ 399.066308 190.0
[M+H-H2O]+ 343.100410 180.2
[M+HCOO]- 405.101351 202.5
[M+CH3COO]- 419.117001 210.8
[M+Na-2H]- 381.077816 184.7
[M]+ 360.10260142 194.0
[M]- 360.10369858 194.0
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

patents stripe