CID 2752562

2-(heptadecafluorooctyl)butane-1,4-diol

Structural Information

Molecular Formula
C12H9F17O2
SMILES
C(CO)C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F17O2/c13-5(14,4(3-31)1-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30-31H,1-3H2
InChIKey
HHXFCKYGOIQRBI-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.0331 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.04038 168.5
[M+Na]+ 531.02232 172.3
[M-H]- 507.02582 174.5
[M+NH4]+ 526.06692 175.2
[M+K]+ 546.99626 181.1
[M+H-H2O]+ 491.03036 156.8
[M+HCOO]- 553.03130 184.1
[M+CH3COO]- 567.04695 235.6
[M+Na-2H]- 529.00777 166.3
[M]+ 508.03255 165.5
[M]- 508.03365 165.5
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.