CID 2782737

4-nitro-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F3NO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
BPCKZQCTLCTDST-UHFFFAOYSA-N
Compound name
4-nitro-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

235.00925 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.01653 140.5
[M+Na]+ 257.99847 149.3
[M+NH4]+ 253.04307 144.7
[M+K]+ 273.97241 148.9
[M-H]- 234.00197 137.1
[M+Na-2H]- 255.98392 143.5
[M]+ 235.00870 140.3
[M]- 235.00980 140.3
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