CID 2778361

Bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate

Structural Information

Molecular Formula
C12H6F14O4
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C=CC(=O)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F14O4/c13-7(14,9(17,18)11(21,22)23)3-29-5(27)1-2-6(28)30-4-8(15,16)10(19,20)12(24,25)26/h1-2H,3-4H2
InChIKey
WVGOKTYQAQEHBO-UHFFFAOYSA-N
Compound name
bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

480.00424 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.01152 166.5
[M+Na]+ 502.99346 174.1
[M-H]- 478.99696 174.2
[M+NH4]+ 498.03806 178.5
[M+K]+ 518.96740 178.6
[M+H-H2O]+ 463.00150 160.2
[M+HCOO]- 525.00244 184.7
[M+CH3COO]- 539.01809 230.2
[M+Na-2H]- 500.97891 165.4
[M]+ 480.00369 164.6
[M]- 480.00479 164.6
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