CID 59003182

2-amino-3-methyl-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H8F3NO2
SMILES
CC1=C(C=CC(=C1N)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c1-4-6(9(10,11)12)3-2-5(7(4)13)8(14)15/h2-3H,13H2,1H3,(H,14,15)
InChIKey
VFDUATBWQMJDFP-UHFFFAOYSA-N
Compound name
2-amino-3-methyl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

219.05072 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 141.4
[M+Na]+ 242.03994 150.9
[M-H]- 218.04344 140.2
[M+NH4]+ 237.08454 159.1
[M+K]+ 258.01388 147.8
[M+H-H2O]+ 202.04798 133.9
[M+HCOO]- 264.04892 159.6
[M+CH3COO]- 278.06457 188.5
[M+Na-2H]- 240.02539 143.9
[M]+ 219.05017 136.1
[M]- 219.05127 136.1
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