CID 3006807

Schembl11884323

Structural Information

Molecular Formula
C12H8FNO4
SMILES
CC1=C(C=CC(=C1)C(=O)C2=CC=C(O2)[N+](=O)[O-])F
InChI
InChI=1S/C12H8FNO4/c1-7-6-8(2-3-9(7)13)12(15)10-4-5-11(18-10)14(16)17/h2-6H,1H3
InChIKey
RXYYRHXSZORLFG-UHFFFAOYSA-N
Compound name
(4-fluoro-3-methylphenyl)-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

249.04373 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05101 150.6
[M+Na]+ 272.03295 159.1
[M-H]- 248.03645 157.7
[M+NH4]+ 267.07755 167.4
[M+K]+ 288.00689 153.6
[M+H-H2O]+ 232.04099 148.1
[M+HCOO]- 294.04193 175.1
[M+CH3COO]- 308.05758 187.5
[M+Na-2H]- 270.01840 155.7
[M]+ 249.04318 150.7
[M]- 249.04428 150.7
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

No patent data available for this compound.