CID 51342041

Methyl 4-fluoro-2-methyl-5-nitrobenzoate

Structural Information

Molecular Formula
C9H8FNO4
SMILES
CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO4/c1-5-3-7(10)8(11(13)14)4-6(5)9(12)15-2/h3-4H,1-2H3
InChIKey
JUCFNZJKUATDQS-UHFFFAOYSA-N
Compound name
methyl 4-fluoro-2-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

213.04373 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05101 139.3
[M+Na]+ 236.03295 148.4
[M-H]- 212.03645 142.6
[M+NH4]+ 231.07755 157.7
[M+K]+ 252.00689 143.3
[M+H-H2O]+ 196.04099 137.5
[M+HCOO]- 258.04193 163.7
[M+CH3COO]- 272.05758 181.9
[M+Na-2H]- 234.01840 144.8
[M]+ 213.04318 139.6
[M]- 213.04428 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