CID 59853718

5-nitro-2-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

235.00925 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.016526 138.7
[M+Na]+ 257.998468 147.3
[M-H]- 234.001974 137.9
[M+NH4]+ 253.043073 155.1
[M+K]+ 273.972408 141.1
[M+H-H2O]+ 218.006510 135.8
[M+HCOO]- 280.007451 158.3
[M+CH3COO]- 294.023101 180.7
[M+Na-2H]- 255.983916 145.1
[M]+ 235.00870142 133.5
[M]- 235.00979858 133.5
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