CID 2778036

Tris(1h,1h-heptafluorobutyl)phosphate

Structural Information

Molecular Formula
C12H6F21O4P
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)OP(=O)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2
InChIKey
SEKXXYCKRMKLQG-UHFFFAOYSA-N
Compound name
tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

83
Patents

643.96686 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.97414 192.3
[M+Na]+ 666.95608 195.4
[M-H]- 642.95958 202.0
[M+NH4]+ 662.00068 204.8
[M+K]+ 682.93002 205.5
[M+H-H2O]+ 626.96412 175.2
[M+HCOO]- 688.96506 212.6
[M+CH3COO]- 702.98071 255.2
[M+Na-2H]- 664.94153 189.2
[M]+ 643.96631 189.8
[M]- 643.96741 189.8
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