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]+ 233.99640 138.6
[M+Na]+ 255.97834 151.9
[M+NH4]+ 251.02294 145.7
[M+K]+ 271.95228 149.4
[M-H]- 231.98184 139.6
[M+Na-2H]- 253.96379 143.9
[M]+ 232.98857 140.8
[M]- 232.98967 140.8
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