CID 17915137

5-amino-2-(trifluoromethyl)benzoic acid hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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

No literature data available for this compound.

Patent stripe

patents stripe