CID 2776314

Monoperfluorooctyl itaconate

Structural Information

Molecular Formula
C13H5F17O4
SMILES
C=C(CC(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)
InChIKey
OHNVFWYDJQNNQO-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

547.99164 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.99892 176.6
[M+Na]+ 570.98086 182.5
[M-H]- 546.98436 188.3
[M+NH4]+ 566.02546 189.8
[M+K]+ 586.95480 191.3
[M+H-H2O]+ 530.98890 167.0
[M+HCOO]- 592.98984 190.8
[M+CH3COO]- 607.00549 241.2
[M+Na-2H]- 568.96631 175.8
[M]+ 547.99109 174.6
[M]- 547.99219 174.6
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