CID 15243

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

Structural Information

Molecular Formula
C7H2F12O2
SMILES
C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
InChIKey
JZHDEEOTEUVLHR-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

272
Patents

345.98633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99361 157.7
[M+Na]+ 368.97555 166.3
[M-H]- 344.97905 143.2
[M+NH4]+ 364.02015 169.0
[M+K]+ 384.94949 163.8
[M+H-H2O]+ 328.98359 145.3
[M+HCOO]- 390.98453 158.1
[M+CH3COO]- 405.00018 209.6
[M+Na-2H]- 366.96100 159.2
[M]+ 345.98578 138.7
[M]- 345.98688 138.7
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