CID 46217842

(perfluorobutyl)-4-bromophenylmethanol

Structural Information

Molecular Formula
C11H6BrF9O
SMILES
C1=CC(=CC=C1C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)Br
InChI
InChI=1S/C11H6BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4,7,22H
InChIKey
ZEVIVKGHJDBGBM-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

403.94583 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.95311 185.8
[M+Na]+ 426.93505 197.4
[M-H]- 402.93855 180.3
[M+NH4]+ 421.97965 199.3
[M+K]+ 442.90899 184.1
[M+H-H2O]+ 386.94309 179.5
[M+HCOO]- 448.94403 189.6
[M+CH3COO]- 462.95968 213.9
[M+Na-2H]- 424.92050 187.9
[M]+ 403.94528 189.8
[M]- 403.94638 189.8
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

patents stripe