CID 68780

Protiofate

Structural Information

Molecular Formula

C₁₂H₁₆O₆S

SMILES

CCCOC(=O)C1=C(C(=C(S1)C(=O)OCCC)O)O

InChI

InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3

InChIKey

GUFHWUFYAOUKTI-UHFFFAOYSA-N

Compound name

dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 218
Patents: 288.06677 Da
Monoisotopic Mass: 4.2
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]+	289.07405	163.7
[M+Na]+	311.05599	170.7
[M-H]-	287.05949	164.9
[M+NH4]+	306.10059	180.5
[M+K]+	327.02993	168.6
[M+H-H2O]+	271.06403	158.3
[M+HCOO]-	333.06497	179.1
[M+CH3COO]-	347.08062	193.7
[M+Na-2H]-	309.04144	160.4
[M]+	288.06622	170.8
[M]-	288.06732	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe