CID 6434783

Bis(2-(2-chloroethoxy)ethyl) fumarate

Structural Information

Molecular Formula

C₁₂H₁₈Cl₂O₆

SMILES

C(COC(=O)/C=C\C(=O)OCCOCCCl)OCCCl

InChI

InChI=1S/C12H18Cl2O6/c13-3-5-17-7-9-19-11(15)1-2-12(16)20-10-8-18-6-4-14/h1-2H,3-10H2/b2-1-

InChIKey

PEXGHQNEVIAVCQ-UPHRSURJSA-N

Compound name

bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 328.04803 Da
Monoisotopic Mass: 1.1
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]+	329.055306	166.9
[M+Na]+	351.037248	173.3
[M-H]-	327.040754	166.0
[M+NH4]+	346.081853	182.3
[M+K]+	367.011188	169.9
[M+H-H2O]+	311.045290	162.9
[M+HCOO]-	373.046231	179.7
[M+CH3COO]-	387.061881	202.2
[M+Na-2H]-	349.022696	168.1
[M]+	328.04748142	178.4
[M]-	328.04857858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe