CID 2729448

3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid

Structural Information

Molecular Formula
C14H16F6O2
SMILES
C1C2CC3(CC1CC(C2)(C3)C(C(C(F)(F)F)F)(F)F)C(=O)O
InChI
InChI=1S/C14H16F6O2/c15-9(14(18,19)20)13(16,17)12-4-7-1-8(5-12)3-11(2-7,6-12)10(21)22/h7-9H,1-6H2,(H,21,22)
InChIKey
GLJDZZQQPFAEPQ-UHFFFAOYSA-N
Compound name
3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

330.10544 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11272 184.3
[M+Na]+ 353.09466 187.7
[M-H]- 329.09816 170.7
[M+NH4]+ 348.13926 205.7
[M+K]+ 369.06860 183.1
[M+H-H2O]+ 313.10270 175.0
[M+HCOO]- 375.10364 178.5
[M+CH3COO]- 389.11929 211.9
[M+Na-2H]- 351.08011 190.7
[M]+ 330.10489 176.0
[M]- 330.10599 176.0
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