CID 71429348

2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid

Structural Information

Molecular Formula
C12H14F8O2
SMILES
CCCCC(CC=C(C(C(C(F)(F)F)(F)F)(F)F)F)C(=O)O
InChI
InChI=1S/C12H14F8O2/c1-2-3-4-7(9(21)22)5-6-8(13)10(14,15)11(16,17)12(18,19)20/h6-7H,2-5H2,1H3,(H,21,22)
InChIKey
GTNZGZBDWNABEG-UHFFFAOYSA-N
Compound name
2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

342.0866 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09388 168.4
[M+Na]+ 365.07582 174.5
[M-H]- 341.07932 156.8
[M+NH4]+ 360.12042 180.6
[M+K]+ 381.04976 171.0
[M+H-H2O]+ 325.08386 157.7
[M+HCOO]- 387.08480 173.6
[M+CH3COO]- 401.10045 209.6
[M+Na-2H]- 363.06127 166.4
[M]+ 342.08605 157.0
[M]- 342.08715 157.0
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

No patent data available for this compound.