CID 34880

30313-06-5

Structural Information

Molecular Formula

C₁₂H₁₄O₄S

SMILES

CCOC(=O)C(=CC1=CC=CS1)C(=O)OCC

InChI

InChI=1S/C12H14O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3

InChIKey

OUBXLQPLVCNKNN-UHFFFAOYSA-N

Compound name

diethyl 2-(thiophen-2-ylmethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.06128 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.06856	160.1
[M+Na]+	277.05050	166.2
[M-H]-	253.05400	163.6
[M+NH4]+	272.09510	179.1
[M+K]+	293.02444	164.6
[M+H-H2O]+	237.05854	154.1
[M+HCOO]-	299.05948	177.5
[M+CH3COO]-	313.07513	190.1
[M+Na-2H]-	275.03595	157.8
[M]+	254.06073	165.6
[M]-	254.06183	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe