CID 2736040

Bis(hexafluoroisopropyl)itaconate

Structural Information

Molecular Formula
C11H6F12O4
SMILES
C=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H6F12O4/c1-3(5(25)27-7(10(18,19)20)11(21,22)23)2-4(24)26-6(8(12,13)14)9(15,16)17/h6-7H,1-2H2
InChIKey
OICRDFIVTSEVJJ-UHFFFAOYSA-N
Compound name
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

430.00745 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01473 165.5
[M+Na]+ 452.99667 175.4
[M-H]- 429.00017 173.6
[M+NH4]+ 448.04127 179.3
[M+K]+ 468.97061 177.7
[M+H-H2O]+ 413.00471 162.2
[M+HCOO]- 475.00565 176.6
[M+CH3COO]- 489.02130 222.8
[M+Na-2H]- 450.98212 165.1
[M]+ 430.00690 162.1
[M]- 430.00800 162.1
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