CID 68759864

Methyl 2-chloro-3-fluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H5ClFNO4
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])F)Cl
InChI
InChI=1S/C8H5ClFNO4/c1-15-8(12)5-2-4(11(13)14)3-6(10)7(5)9/h2-3H,1H3
InChIKey
DJPLMIZXZBMLBL-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-fluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.98912 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.996396 140.7
[M+Na]+ 255.978338 150.6
[M-H]- 231.981844 143.8
[M+NH4]+ 251.022943 159.1
[M+K]+ 271.952278 144.0
[M+H-H2O]+ 215.986380 140.2
[M+HCOO]- 277.987321 160.9
[M+CH3COO]- 292.002971 182.7
[M+Na-2H]- 253.963786 146.2
[M]+ 232.98857142 142.7
[M]- 232.98966858 142.7
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