CID 18536715

2-acetamido-5-fluoro-4-nitrobenzoic acid

Structural Information

Molecular Formula
C9H7FN2O5
SMILES
CC(=O)NC1=CC(=C(C=C1C(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C9H7FN2O5/c1-4(13)11-7-3-8(12(16)17)6(10)2-5(7)9(14)15/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKey
CNLJIEQUDKSTHL-UHFFFAOYSA-N
Compound name
2-acetamido-5-fluoro-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

242.0339 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04118 144.1
[M+Na]+ 265.02312 151.4
[M-H]- 241.02662 145.8
[M+NH4]+ 260.06772 159.8
[M+K]+ 280.99706 145.9
[M+H-H2O]+ 225.03116 141.8
[M+HCOO]- 287.03210 167.2
[M+CH3COO]- 301.04775 186.0
[M+Na-2H]- 263.00857 148.5
[M]+ 242.03335 141.6
[M]- 242.03445 141.6
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