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

10
Patents

328.04803 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05531 166.9
[M+Na]+ 351.03725 173.3
[M-H]- 327.04075 166.0
[M+NH4]+ 346.08185 182.3
[M+K]+ 367.01119 169.9
[M+H-H2O]+ 311.04529 162.9
[M+HCOO]- 373.04623 179.7
[M+CH3COO]- 387.06188 202.2
[M+Na-2H]- 349.02270 168.1
[M]+ 328.04748 178.4
[M]- 328.04858 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe