CID 44203026

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
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

literature stripe

Patent stripe

patents stripe