CID 11276727

Methyl 2-nitro-4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H6F3NO4
SMILES
COC(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3
InChIKey
WYTRZKAYPKZGCN-UHFFFAOYSA-N
Compound name
methyl 2-nitro-4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

249.02489 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03217 145.2
[M+Na]+ 272.01411 154.3
[M+NH4]+ 267.05871 149.6
[M+K]+ 287.98805 153.4
[M-H]- 248.01761 142.3
[M+Na-2H]- 269.99956 148.5
[M]+ 249.02434 145.2
[M]- 249.02544 145.2
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