CID 616602

3-nitro-5-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

803
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

literature stripe

Patent stripe

patents stripe