CID 2737804

3,5-bis(trifluoromethyl)anisole

Structural Information

Molecular Formula
C9H6F6O
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H6F6O/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4H,1H3
InChIKey
HQZFGUOTUIHWLR-UHFFFAOYSA-N
Compound name
1-methoxy-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

196
Patents

244.03229 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03957 143.6
[M+Na]+ 267.02151 154.2
[M-H]- 243.02501 140.4
[M+NH4]+ 262.06611 161.4
[M+K]+ 282.99545 151.1
[M+H-H2O]+ 227.02955 133.7
[M+HCOO]- 289.03049 158.7
[M+CH3COO]- 303.04614 192.2
[M+Na-2H]- 265.00696 148.2
[M]+ 244.03174 137.0
[M]- 244.03284 137.0
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