CID 86675340

5-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C13H6F10O6
SMILES
C1=C(C=C(C=C1C(=O)O)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)C(=O)O
InChI
InChI=1S/C13H6F10O6/c14-9(29-13(22,23)11(17,18)12(19,20)21)10(15,16)28-6-2-4(7(24)25)1-5(3-6)8(26)27/h1-3,9H,(H,24,25)(H,26,27)
InChIKey
SPYFBCUYAPDEFD-UHFFFAOYSA-N
Compound name
5-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

448.00046 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00774 180.6
[M+Na]+ 470.98968 188.5
[M-H]- 446.99318 169.7
[M+NH4]+ 466.03428 187.5
[M+K]+ 486.96362 186.2
[M+H-H2O]+ 430.99772 167.9
[M+HCOO]- 492.99866 182.7
[M+CH3COO]- 507.01431 223.0
[M+Na-2H]- 468.97513 180.6
[M]+ 447.99991 168.8
[M]- 448.00101 168.8
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