CID 81265144

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 140.7
[M+Na]+ 255.97834 150.6
[M-H]- 231.98184 143.8
[M+NH4]+ 251.02294 159.1
[M+K]+ 271.95228 144.0
[M+H-H2O]+ 215.98638 140.2
[M+HCOO]- 277.98732 160.9
[M+CH3COO]- 292.00297 182.7
[M+Na-2H]- 253.96379 146.2
[M]+ 232.98857 142.7
[M]- 232.98967 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