CID 85448

Decanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-(trifluoromethyl)-

Structural Information

Molecular Formula
C11HF21O2
SMILES
C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)
InChIKey
FTUYMACVNWCLNM-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-(trifluoromethyl)decanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

563.9641 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.97138 173.3
[M+Na]+ 586.95332 177.7
[M-H]- 562.95682 183.6
[M+NH4]+ 581.99792 184.0
[M+K]+ 602.92726 188.6
[M+H-H2O]+ 546.96136 161.1
[M+HCOO]- 608.96230 190.9
[M+CH3COO]- 622.97795 244.0
[M+Na-2H]- 584.93877 174.0
[M]+ 563.96355 171.3
[M]- 563.96465 171.3
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