CID 45075727

Perfluoro-4-isopropoxybutanoic acid

Structural Information

Molecular Formula
C7HF13O3
SMILES
C(=O)(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C7HF13O3/c8-2(9,1(21)22)3(10,11)7(19,20)23-4(12,5(13,14)15)6(16,17)18/h(H,21,22)
InChIKey
HFUCGDPRBKRBFR-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

379.9718 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97908 165.1
[M+Na]+ 402.96102 174.3
[M-H]- 378.96452 150.0
[M+NH4]+ 398.00562 151.1
[M+K]+ 418.93496 172.1
[M+H-H2O]+ 362.96906 152.3
[M+HCOO]- 424.97000 163.2
[M+CH3COO]- 438.98565 213.1
[M+Na-2H]- 400.94647 168.6
[M]+ 379.97125 145.7
[M]- 379.97235 145.7
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