CID 44122658

Methyl 4-amino-3-fluoro-5-nitro-2-(phenylamino)benzoate

Structural Information

Molecular Formula
C14H12FN3O4
SMILES
COC(=O)C1=CC(=C(C(=C1NC2=CC=CC=C2)F)N)[N+](=O)[O-]
InChI
InChI=1S/C14H12FN3O4/c1-22-14(19)9-7-10(18(20)21)12(16)11(15)13(9)17-8-5-3-2-4-6-8/h2-7,17H,16H2,1H3
InChIKey
JQUIVIJMSGIEPL-UHFFFAOYSA-N
Compound name
methyl 4-amino-2-anilino-3-fluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

305.08118 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08846 164.0
[M+Na]+ 328.07040 170.6
[M-H]- 304.07390 169.6
[M+NH4]+ 323.11500 177.1
[M+K]+ 344.04434 163.4
[M+H-H2O]+ 288.07844 159.4
[M+HCOO]- 350.07938 189.2
[M+CH3COO]- 364.09503 203.3
[M+Na-2H]- 326.05585 168.6
[M]+ 305.08063 161.3
[M]- 305.08173 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe