CID 58834586

907602-44-2

Structural Information

Molecular Formula
C10H10FNO4
SMILES
COC(=O)CCC1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C10H10FNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2,4,6H,3,5H2,1H3
InChIKey
BBYSSQZSIUKMFI-UHFFFAOYSA-N
Compound name
methyl 3-(4-fluoro-3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

227.05939 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06667 145.2
[M+Na]+ 250.04861 152.9
[M-H]- 226.05211 148.0
[M+NH4]+ 245.09321 162.7
[M+K]+ 266.02255 147.5
[M+H-H2O]+ 210.05665 142.9
[M+HCOO]- 272.05759 169.3
[M+CH3COO]- 286.07324 183.8
[M+Na-2H]- 248.03406 150.7
[M]+ 227.05884 145.5
[M]- 227.05994 145.5
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