CID 58033

5-amino-2-(2-hydroxy-1,1,1,3,3,3-hexafluoro-2-propyl)benzoic acid

Structural Information

Molecular Formula
C10H7F6NO3
SMILES
C1=CC(=C(C=C1N)C(=O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H7F6NO3/c11-9(12,13)8(20,10(14,15)16)6-2-1-4(17)3-5(6)7(18)19/h1-3,20H,17H2,(H,18,19)
InChIKey
ATYXPTXSXDFIEM-UHFFFAOYSA-N
Compound name
5-amino-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.03302 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04030 156.6
[M+Na]+ 326.02224 165.1
[M-H]- 302.02574 150.1
[M+NH4]+ 321.06684 169.6
[M+K]+ 341.99618 161.4
[M+H-H2O]+ 286.03028 147.1
[M+HCOO]- 348.03122 166.8
[M+CH3COO]- 362.04687 199.1
[M+Na-2H]- 324.00769 159.3
[M]+ 303.03247 145.7
[M]- 303.03357 145.7
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

No patent data available for this compound.