CID 139596801

Ns00074564

Structural Information

Molecular Formula
C13H3F21O4
SMILES
C(C(=O)O)(C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C13H3F21O4/c14-1(2(35)36)4(15,16)6(19,20)8(23,24)10(27,28)12(31,32)13(33,34)11(29,30)9(25,26)7(21,22)5(17,18)3(37)38/h1H,(H,35,36)(H,37,38)
InChIKey
QOAVDLOXFVXQNR-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12-henicosafluorotridecanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

621.9696 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.97688 185.4
[M+Na]+ 644.95882 188.9
[M-H]- 620.96232 198.5
[M+NH4]+ 640.00342 197.8
[M+K]+ 660.93276 201.0
[M+H-H2O]+ 604.96686 173.0
[M+HCOO]- 666.96780 197.5
[M+CH3COO]- 680.98345 250.5
[M+Na-2H]- 642.94427 184.9
[M]+ 621.96905 182.7
[M]- 621.97015 182.7
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.