CID 22061155

Methyl 5-amino-2-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H8F3NO3
SMILES
COC(=O)C1=C(C=CC(=C1)N)OC(F)(F)F
InChI
InChI=1S/C9H8F3NO3/c1-15-8(14)6-4-5(13)2-3-7(6)16-9(10,11)12/h2-4H,13H2,1H3
InChIKey
MGEYHPSLXLUDAA-UHFFFAOYSA-N
Compound name
methyl 5-amino-2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

235.04562 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05290 144.5
[M+Na]+ 258.03484 153.5
[M-H]- 234.03834 144.4
[M+NH4]+ 253.07944 162.0
[M+K]+ 274.00878 151.8
[M+H-H2O]+ 218.04288 136.2
[M+HCOO]- 280.04382 164.5
[M+CH3COO]- 294.05947 191.2
[M+Na-2H]- 256.02029 148.3
[M]+ 235.04507 142.1
[M]- 235.04617 142.1
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