CID 3015942

Diethyl (3-thienyl)malonate

Structural Information

Molecular Formula
C11H14O4S
SMILES
CCOC(=O)C(C1=CSC=C1)C(=O)OCC
InChI
InChI=1S/C11H14O4S/c1-3-14-10(12)9(11(13)15-4-2)8-5-6-16-7-8/h5-7,9H,3-4H2,1-2H3
InChIKey
AURROROYQPIDRG-UHFFFAOYSA-N
Compound name
diethyl 2-thiophen-3-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

242.06128 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06856 156.3
[M+Na]+ 265.05050 162.5
[M-H]- 241.05400 159.9
[M+NH4]+ 260.09510 175.8
[M+K]+ 281.02444 161.8
[M+H-H2O]+ 225.05854 150.4
[M+HCOO]- 287.05948 173.8
[M+CH3COO]- 301.07513 188.7
[M+Na-2H]- 263.03595 154.5
[M]+ 242.06073 162.2
[M]- 242.06183 162.2
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