CID 2752559

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoic acid

Structural Information

Molecular Formula
C11H5F17O2
SMILES
CC(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F17O2/c1-2(3(29)30)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H,1H3,(H,29,30)
InChIKey
LYZCGZWGQVKVSU-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

492.0018 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00908 167.3
[M+Na]+ 514.99102 173.0
[M-H]- 490.99452 175.9
[M+NH4]+ 510.03562 177.5
[M+K]+ 530.96496 181.4
[M+H-H2O]+ 474.99906 157.2
[M+HCOO]- 537.00000 183.1
[M+CH3COO]- 551.01565 234.9
[M+Na-2H]- 512.97647 166.8
[M]+ 492.00125 165.3
[M]- 492.00235 165.3
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