CID 2779015

3-nitro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F3NO4
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
InChIKey
NIWGMOJIGTUDFT-UHFFFAOYSA-N
Compound name
3-nitro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
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

No literature data available for this compound.

Patent stripe

patents stripe