CID 58550982

3-methyl-4-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H7F3O3
SMILES
CC1=C(C=CC(=C1)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C9H7F3O3/c1-5-4-6(8(13)14)2-3-7(5)15-9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
CFTAMHYOCHSAHZ-UHFFFAOYSA-N
Compound name
3-methyl-4-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

220.03473 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04201 139.7
[M+Na]+ 243.02395 149.1
[M-H]- 219.02745 138.8
[M+NH4]+ 238.06855 157.7
[M+K]+ 258.99789 146.9
[M+H-H2O]+ 203.03199 132.2
[M+HCOO]- 265.03293 157.9
[M+CH3COO]- 279.04858 185.0
[M+Na-2H]- 241.00940 143.9
[M]+ 220.03418 137.3
[M]- 220.03528 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