CID 59365494

Methyl 2,4-diamino-3-fluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H8FN3O4
SMILES
COC(=O)C1=CC(=C(C(=C1N)F)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8FN3O4/c1-16-8(13)3-2-4(12(14)15)7(11)5(9)6(3)10/h2H,10-11H2,1H3
InChIKey
RBALXPMHIYPOBI-UHFFFAOYSA-N
Compound name
methyl 2,4-diamino-3-fluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

229.04988 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05716 142.0
[M+Na]+ 252.03910 150.4
[M-H]- 228.04260 144.5
[M+NH4]+ 247.08370 158.6
[M+K]+ 268.01304 144.7
[M+H-H2O]+ 212.04714 139.5
[M+HCOO]- 274.04808 167.3
[M+CH3COO]- 288.06373 188.6
[M+Na-2H]- 250.02455 146.0
[M]+ 229.04933 138.6
[M]- 229.05043 138.6
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