CID 22742120

Methyl 2-(4-fluoro-3-nitrophenyl)acetate

Structural Information

Molecular Formula
C9H8FNO4
SMILES
COC(=O)CC1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5H2,1H3
InChIKey
XRTVFSTWEJOKNN-UHFFFAOYSA-N
Compound name
methyl 2-(4-fluoro-3-nitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

213.04373 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.051006 140.3
[M+Na]+ 236.032948 148.4
[M-H]- 212.036454 143.2
[M+NH4]+ 231.077553 158.4
[M+K]+ 252.006888 143.2
[M+H-H2O]+ 196.040990 138.2
[M+HCOO]- 258.041931 164.7
[M+CH3COO]- 272.057581 180.7
[M+Na-2H]- 234.018396 146.3
[M]+ 213.04318142 140.1
[M]- 213.04427858 140.1
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