CID 85871526

4-bromo-1-methoxy-2-(nonafluorobutyl)benzene

Structural Information

Molecular Formula
C11H6BrF9O
SMILES
COC1=C(C=C(C=C1)Br)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H6BrF9O/c1-22-7-3-2-5(12)4-6(7)8(13,14)9(15,16)10(17,18)11(19,20)21/h2-4H,1H3
InChIKey
LBMZHXLUTIBSLQ-UHFFFAOYSA-N
Compound name
4-bromo-1-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

403.94583 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.95311 186.2
[M+Na]+ 426.93505 199.3
[M-H]- 402.93855 182.3
[M+NH4]+ 421.97965 200.7
[M+K]+ 442.90899 186.5
[M+H-H2O]+ 386.94309 179.7
[M+HCOO]- 448.94403 192.3
[M+CH3COO]- 462.95968 216.6
[M+Na-2H]- 424.92050 189.1
[M]+ 403.94528 192.8
[M]- 403.94638 192.8
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.