CID 15405271

(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid

Structural Information

Molecular Formula
C9H7F9O4
SMILES
C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
InChI
InChI=1S/C9H7F9O4/c10-6(11,2-1-3(4(19)20)5(21)22)7(12,13)8(14,15)9(16,17)18/h3H,1-2H2,(H,19,20)(H,21,22)
InChIKey
KITTVGNDOMMVHM-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.02005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02733 160.6
[M+Na]+ 373.00927 167.6
[M-H]- 349.01277 147.3
[M+NH4]+ 368.05387 154.5
[M+K]+ 388.98321 165.4
[M+H-H2O]+ 333.01731 150.2
[M+HCOO]- 395.01825 161.0
[M+CH3COO]- 409.03390 206.5
[M+Na-2H]- 370.99472 161.0
[M]+ 350.01950 147.1
[M]- 350.02060 147.1
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