CID 62662214

Methyl 2,3-difluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H5F2NO4
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])F)F
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,1H3
InChIKey
CHSQRPBCMNNOMR-UHFFFAOYSA-N
Compound name
methyl 2,3-difluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

217.01866 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.025936 136.9
[M+Na]+ 240.007878 146.4
[M-H]- 216.011384 139.0
[M+NH4]+ 235.052483 155.0
[M+K]+ 255.981818 141.1
[M+H-H2O]+ 200.015920 134.3
[M+HCOO]- 262.016861 160.6
[M+CH3COO]- 276.032511 181.6
[M+Na-2H]- 237.993326 142.4
[M]+ 217.01811142 135.7
[M]- 217.01920858 135.7
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