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

51
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 138.7
[M+Na]+ 257.99847 147.3
[M-H]- 234.00197 137.9
[M+NH4]+ 253.04307 155.1
[M+K]+ 273.97241 141.1
[M+H-H2O]+ 218.00651 135.8
[M+HCOO]- 280.00745 158.3
[M+CH3COO]- 294.02310 180.7
[M+Na-2H]- 255.98392 145.1
[M]+ 235.00870 133.5
[M]- 235.00980 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