CID 2776944

2,3,6-trifluoroanisole

Structural Information

Molecular Formula
C7H5F3O
SMILES
COC1=C(C=CC(=C1F)F)F
InChI
InChI=1S/C7H5F3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
InChIKey
MLDVKASVEXYFKX-UHFFFAOYSA-N
Compound name
1,2,4-trifluoro-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

162.02925 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.036526 123.8
[M+Na]+ 185.018468 135.0
[M-H]- 161.021974 124.6
[M+NH4]+ 180.063073 145.3
[M+K]+ 200.992408 133.0
[M+H-H2O]+ 145.026510 116.4
[M+HCOO]- 207.027451 146.1
[M+CH3COO]- 221.043101 179.1
[M+Na-2H]- 183.003916 129.4
[M]+ 162.02870142 122.1
[M]- 162.02979858 122.1
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