CID 15631828

114151-54-1

Structural Information

Molecular Formula
C7H2F3NO4
SMILES
C1=C(C(=C(C(=C1F)F)C(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C7H2F3NO4/c8-2-1-3(11(14)15)6(10)4(5(2)9)7(12)13/h1H,(H,12,13)
InChIKey
QYEARBVAXUPCMX-UHFFFAOYSA-N
Compound name
2,3,6-trifluoro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.99359 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.00087 133.5
[M+Na]+ 243.98281 143.8
[M-H]- 219.98631 133.2
[M+NH4]+ 239.02741 150.8
[M+K]+ 259.95675 137.4
[M+H-H2O]+ 203.99085 130.6
[M+HCOO]- 265.99179 154.9
[M+CH3COO]- 280.00744 180.6
[M+Na-2H]- 241.96826 137.9
[M]+ 220.99304 129.3
[M]- 220.99414 129.3
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