CID 20112122

4-methyl-3-(trifluoromethyl)phenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

176.0449 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05218 130.2
[M+Na]+ 199.03412 140.2
[M-H]- 175.03762 129.5
[M+NH4]+ 194.07872 150.3
[M+K]+ 215.00806 137.3
[M+H-H2O]+ 159.04216 123.3
[M+HCOO]- 221.04310 149.1
[M+CH3COO]- 235.05875 177.9
[M+Na-2H]- 197.01957 136.0
[M]+ 176.04435 125.9
[M]- 176.04545 125.9
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