CID 2774849

129991-14-6

Structural Information

Molecular Formula
C9H5F13O2
SMILES
C(CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H2,(H,23,24)
InChIKey
QOUXPUNWZRSOCX-UHFFFAOYSA-N
Compound name
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

392.0082 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.01548 171.6
[M+Na]+ 414.99742 180.2
[M-H]- 391.00092 156.3
[M+NH4]+ 410.04202 157.8
[M+K]+ 430.97136 177.1
[M+H-H2O]+ 375.00546 158.6
[M+HCOO]- 437.00640 169.9
[M+CH3COO]- 451.02205 216.1
[M+Na-2H]- 412.98287 173.8
[M]+ 392.00765 151.5
[M]- 392.00875 151.5
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

patents stripe