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

49
Patents

235.00925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.01653 138.6
[M+Na]+ 257.99847 149.0
[M-H]- 234.00197 139.6
[M+NH4]+ 253.04307 156.2
[M+K]+ 273.97241 143.3
[M+H-H2O]+ 218.00651 135.3
[M+HCOO]- 280.00745 161.1
[M+CH3COO]- 294.02310 185.7
[M+Na-2H]- 255.98392 142.9
[M]+ 235.00870 136.5
[M]- 235.00980 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