CID 2775842

20116-32-9

Structural Information

Molecular Formula
C13H13F9O4
SMILES
CC1CC(CC1CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O
InChI
InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
InChIKey
ZRDCDISSPANBPT-UHFFFAOYSA-N
Compound name
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.06702 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07430 175.6
[M+Na]+ 427.05624 182.9
[M-H]- 403.05974 165.5
[M+NH4]+ 422.10084 188.3
[M+K]+ 443.03018 179.9
[M+H-H2O]+ 387.06428 166.9
[M+HCOO]- 449.06522 177.3
[M+CH3COO]- 463.08087 215.5
[M+Na-2H]- 425.04169 175.3
[M]+ 404.06647 161.3
[M]- 404.06757 161.3
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

No patent data available for this compound.