CID 53406068

2-methyl-3-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H7F3O3
SMILES
CC1=C(C=CC=C1OC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O3/c1-5-6(8(13)14)3-2-4-7(5)15-9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
RUHZYHRNERFCLT-UHFFFAOYSA-N
Compound name
2-methyl-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

220.03473 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.042006 139.7
[M+Na]+ 243.023948 149.1
[M-H]- 219.027454 138.8
[M+NH4]+ 238.068553 157.7
[M+K]+ 258.997888 146.9
[M+H-H2O]+ 203.031990 132.2
[M+HCOO]- 265.032931 157.9
[M+CH3COO]- 279.048581 185.0
[M+Na-2H]- 241.009396 143.9
[M]+ 220.03418142 137.3
[M]- 220.03527858 137.3
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