CID 2760631

4-(trifluoromethoxy)toluene

Structural Information

Molecular Formula
C8H7F3O
SMILES
CC1=CC=C(C=C1)OC(F)(F)F
InChI
InChI=1S/C8H7F3O/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2-5H,1H3
InChIKey
JUXFXYQUXNXVAA-UHFFFAOYSA-N
Compound name
1-methyl-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3938
Patents

176.0449 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.052176 130.3
[M+Na]+ 199.034118 139.7
[M-H]- 175.037624 130.6
[M+NH4]+ 194.078723 150.8
[M+K]+ 215.008058 137.8
[M+H-H2O]+ 159.042160 122.8
[M+HCOO]- 221.043101 150.7
[M+CH3COO]- 235.058751 179.5
[M+Na-2H]- 197.019566 137.2
[M]+ 176.04435142 127.5
[M]- 176.04544858 127.5
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