CID 25067388

Methyl 4-amino-3-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
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

literature stripe

Patent stripe

patents stripe