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

118
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 144.0
[M+Na]+ 272.01411 152.7
[M-H]- 248.01761 144.5
[M+NH4]+ 267.05871 160.6
[M+K]+ 287.98805 147.2
[M+H-H2O]+ 232.02215 140.7
[M+HCOO]- 294.02309 164.8
[M+CH3COO]- 308.03874 185.8
[M+Na-2H]- 269.99956 150.3
[M]+ 249.02434 140.9
[M]- 249.02544 140.9
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