CID 3836325

4-amino-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
C1=CC(=C(C=C1N)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey
AMVHEVZYTGHASE-UHFFFAOYSA-N
Compound name
4-amino-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

287
Patents

205.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04234 137.0
[M+Na]+ 228.02428 146.0
[M-H]- 204.02778 135.7
[M+NH4]+ 223.06888 155.0
[M+K]+ 243.99822 143.1
[M+H-H2O]+ 188.03232 129.5
[M+HCOO]- 250.03326 155.7
[M+CH3COO]- 264.04891 184.2
[M+Na-2H]- 226.00973 140.8
[M]+ 205.03451 131.0
[M]- 205.03561 131.0
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