CID 71320867

Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C15H13F15O2
SMILES
COC(=O)C1CCC(CC1)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H13F15O2/c1-32-8(31)6-2-4-7(5-3-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h6-7H,2-5H2,1H3
InChIKey
QMBKVVQPTHZMIX-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

510.0676 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.07488 203.1
[M+Na]+ 533.05682 209.8
[M-H]- 509.06032 189.3
[M+NH4]+ 528.10142 181.1
[M+K]+ 549.03076 206.1
[M+H-H2O]+ 493.06486 187.7
[M+HCOO]- 555.06580 194.7
[M+CH3COO]- 569.08145 238.9
[M+Na-2H]- 531.04227 202.6
[M]+ 510.06705 178.2
[M]- 510.06815 178.2
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.