CID 138396497

118826-52-1

Structural Information

Molecular Formula
C26H21F15O2
SMILES
CC[C@H](C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKey
OSQAPZGHDQYVKC-AWEZNQCLSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

650.1302 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.13748 239.9
[M+Na]+ 673.11942 246.8
[M-H]- 649.12292 229.2
[M+NH4]+ 668.16402 202.6
[M+K]+ 689.09336 240.5
[M+H-H2O]+ 633.12746 221.5
[M+HCOO]- 695.12840 213.0
[M+CH3COO]- 709.14405 263.4
[M+Na-2H]- 671.10487 237.5
[M]+ 650.12965 220.8
[M]- 650.13075 220.8
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.