CID 4026781

Methyl 3-amino-5-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
Patents

219.05072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 141.5
[M+Na]+ 242.03994 150.6
[M-H]- 218.04344 141.5
[M+NH4]+ 237.08454 159.8
[M+K]+ 258.01388 148.4
[M+H-H2O]+ 202.04798 133.5
[M+HCOO]- 264.04892 161.4
[M+CH3COO]- 278.06457 189.1
[M+Na-2H]- 240.02539 145.2
[M]+ 219.05017 137.7
[M]- 219.05127 137.7
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