CID 67849

2,3,4,5,6-pentafluoroanisole

Structural Information

Molecular Formula
C7H3F5O
SMILES
COC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey
ZRQUIRABLIQJRI-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1041
Patents

198.0104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.017676 128.5
[M+Na]+ 220.999618 141.6
[M-H]- 197.003124 127.3
[M+NH4]+ 216.044223 148.9
[M+K]+ 236.973558 138.7
[M+H-H2O]+ 181.007660 119.6
[M+HCOO]- 243.008601 148.5
[M+CH3COO]- 257.024251 187.3
[M+Na-2H]- 218.985066 131.4
[M]+ 198.00985142 125.0
[M]- 198.01094858 125.0
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