CID 2776093

2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid

Structural Information

Molecular Formula
C10HF19O2
SMILES
C(=O)(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)O
InChI
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)
InChIKey
KZUSAXRVIONPJU-UHFFFAOYSA-N
Compound name
2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

31
Patents

513.9673 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.97458 165.6
[M+Na]+ 536.95652 170.7
[M-H]- 512.96002 174.9
[M+NH4]+ 532.00112 175.6
[M+K]+ 552.93046 179.8
[M+H-H2O]+ 496.96456 154.3
[M+HCOO]- 558.96550 183.9
[M+CH3COO]- 572.98115 236.2
[M+Na-2H]- 534.94197 166.0
[M]+ 513.96675 163.7
[M]- 513.96785 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe