CID 15871241

197520-71-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
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

literature stripe

Patent stripe

patents stripe