CID 609556

3-amino-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
C1=C(C=C(C=C1C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
InChIKey
WBTHOSZMTIPJLR-UHFFFAOYSA-N
Compound name
3-amino-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
Patents

205.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 137.0
[M+Na]+ 228.024278 146.0
[M-H]- 204.027784 135.7
[M+NH4]+ 223.068883 155.0
[M+K]+ 243.998218 143.1
[M+H-H2O]+ 188.032320 129.5
[M+HCOO]- 250.033261 155.7
[M+CH3COO]- 264.048911 184.2
[M+Na-2H]- 226.009726 140.8
[M]+ 205.03451142 131.0
[M]- 205.03560858 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