CID 14425092

122308-25-2

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

COC(=O)C(CC1=CC=CS1)C(=O)OC

InChI

InChI=1S/C10H12O4S/c1-13-9(11)8(10(12)14-2)6-7-4-3-5-15-7/h3-5,8H,6H2,1-2H3

InChIKey

PIIHAJHYNTWOAF-UHFFFAOYSA-N

Compound name

dimethyl 2-(thiophen-2-ylmethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 228.04562 Da
Monoisotopic Mass: 1.8
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]+	229.05290	151.7
[M+Na]+	251.03484	158.4
[M-H]-	227.03834	155.5
[M+NH4]+	246.07944	171.8
[M+K]+	267.00878	157.8
[M+H-H2O]+	211.04288	146.0
[M+HCOO]-	273.04382	169.5
[M+CH3COO]-	287.05947	185.7
[M+Na-2H]-	249.02029	150.4
[M]+	228.04507	157.3
[M]-	228.04617	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe