CID 71320855

Methyl 4-(nonafluorobutyl)benzoate

Structural Information

Molecular Formula
C12H7F9O2
SMILES
COC(=O)C1=CC=C(C=C1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F9O2/c1-23-8(22)6-2-4-7(5-3-6)9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,1H3
InChIKey
ZUSDKSMEHFUOHV-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

354.03024 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03752 167.5
[M+Na]+ 377.01946 176.8
[M-H]- 353.02296 160.3
[M+NH4]+ 372.06406 180.0
[M+K]+ 392.99340 173.3
[M+H-H2O]+ 337.02750 155.2
[M+HCOO]- 399.02844 174.6
[M+CH3COO]- 413.04409 211.6
[M+Na-2H]- 375.00491 170.4
[M]+ 354.02969 156.2
[M]- 354.03079 156.2
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.