CID 16206030

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl dihydrogen phosphate

Structural Information

Molecular Formula
C13H8F21O5P
SMILES
C(C(COP(=O)(O)O)O)C(C(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)(F)F)(F)F
InChI
InChI=1S/C13H8F21O5P/c14-4(15,1-3(35)2-39-40(36,37)38)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,35H,1-2H2,(H2,36,37,38)
InChIKey
NQLRFTJXTHUSEC-UHFFFAOYSA-N
Compound name
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl) dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

673.9774 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.98468 196.7
[M+Na]+ 696.96662 197.0
[M-H]- 672.97012 208.4
[M+NH4]+ 692.01122 206.6
[M+K]+ 712.94056 208.8
[M+H-H2O]+ 656.97466 176.3
[M+HCOO]- 718.97560 211.2
[M+CH3COO]- 732.99125 254.9
[M+Na-2H]- 694.95207 192.1
[M]+ 673.97685 193.6
[M]- 673.97795 193.6
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.