CID 12601886

Methyl 2-amino-4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H8F3NO2
SMILES
COC(=O)C1=C(C=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
InChIKey
DZICUHOFOOPVFM-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

316
Patents

219.05072 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 147.9
[M+Na]+ 242.03994 155.9
[M+NH4]+ 237.08454 152.6
[M+K]+ 258.01388 152.0
[M-H]- 218.04344 144.5
[M+Na-2H]- 240.02539 151.0
[M]+ 219.05017 147.6
[M]- 219.05127 147.6
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