CID 53415166

Methyl 5-fluoro-3-methyl-2-nitrobenzoate

Structural Information

Molecular Formula
C9H8FNO4
SMILES
CC1=CC(=CC(=C1[N+](=O)[O-])C(=O)OC)F
InChI
InChI=1S/C9H8FNO4/c1-5-3-6(10)4-7(9(12)15-2)8(5)11(13)14/h3-4H,1-2H3
InChIKey
VFTXULHKYAMECP-UHFFFAOYSA-N
Compound name
methyl 5-fluoro-3-methyl-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

213.04373 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.051006 139.3
[M+Na]+ 236.032948 148.4
[M-H]- 212.036454 142.6
[M+NH4]+ 231.077553 157.7
[M+K]+ 252.006888 143.3
[M+H-H2O]+ 196.040990 137.5
[M+HCOO]- 258.041931 163.7
[M+CH3COO]- 272.057581 181.9
[M+Na-2H]- 234.018396 144.8
[M]+ 213.04318142 139.6
[M]- 213.04427858 139.6
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