CID 18626217

3-nitro-4-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H4F3NO5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC(F)(F)F
InChI
InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKey
GDBCQTKUSLDFRP-UHFFFAOYSA-N
Compound name
3-nitro-4-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

251.00415 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01143 141.7
[M+Na]+ 273.99337 150.0
[M-H]- 249.99687 140.8
[M+NH4]+ 269.03797 157.3
[M+K]+ 289.96731 144.4
[M+H-H2O]+ 234.00141 138.5
[M+HCOO]- 296.00235 161.4
[M+CH3COO]- 310.01800 182.8
[M+Na-2H]- 271.97882 148.3
[M]+ 251.00360 137.8
[M]- 251.00470 137.8
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