CID 58644949

Methyl 2,3,4-trifluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H4F3NO4
SMILES
COC(=O)C1=CC(=C(C(=C1F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4F3NO4/c1-16-8(13)3-2-4(12(14)15)6(10)7(11)5(3)9/h2H,1H3
InChIKey
KLHGRWQHRLWLEB-UHFFFAOYSA-N
Compound name
methyl 2,3,4-trifluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

235.00925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.016526 138.6
[M+Na]+ 257.998468 149.0
[M-H]- 234.001974 139.6
[M+NH4]+ 253.043073 156.2
[M+K]+ 273.972408 143.3
[M+H-H2O]+ 218.006510 135.3
[M+HCOO]- 280.007451 161.1
[M+CH3COO]- 294.023101 185.7
[M+Na-2H]- 255.983916 142.9
[M]+ 235.00870142 136.5
[M]- 235.00979858 136.5
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