CID 21731544

1,1,1,2,3,3,3-heptafluoropropan-2-yl benzoate

Structural Information

Molecular Formula
C10H5F7O2
SMILES
C1=CC=C(C=C1)C(=O)OC(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)19-7(18)6-4-2-1-3-5-6/h1-5H
InChIKey
GBEZENOMWXBFSZ-UHFFFAOYSA-N
Compound name
1,1,1,2,3,3,3-heptafluoropropan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

290.0178 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02508 176.2
[M+Na]+ 313.00702 179.3
[M+NH4]+ 308.05162 177.0
[M+K]+ 328.98096 176.2
[M-H]- 289.01052 168.4
[M+Na-2H]- 310.99247 175.6
[M]+ 290.01725 174.1
[M]- 290.01835 174.1
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