CID 9881

Methyl difluoronitroacetate

Structural Information

Molecular Formula
C3H3F2NO4
SMILES
COC(=O)C([N+](=O)[O-])(F)F
InChI
InChI=1S/C3H3F2NO4/c1-10-2(7)3(4,5)6(8)9/h1H3
InChIKey
WTHNVDSODCAINI-UHFFFAOYSA-N
Compound name
methyl 2,2-difluoro-2-nitroacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

155.00302 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.01030 121.2
[M+Na]+ 177.99224 129.6
[M-H]- 153.99574 119.7
[M+NH4]+ 173.03684 141.5
[M+K]+ 193.96618 126.6
[M+H-H2O]+ 138.00028 120.4
[M+HCOO]- 200.00122 143.5
[M+CH3COO]- 214.01687 167.9
[M+Na-2H]- 175.97769 129.7
[M]+ 155.00247 118.8
[M]- 155.00357 118.8
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