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

literature stripe

Patent stripe

patents stripe