CID 200640

2414-02-0

Structural Information

Molecular Formula
C6H9ClFNO4
SMILES
CCCCOC(=O)C([N+](=O)[O-])(F)Cl
InChI
InChI=1S/C6H9ClFNO4/c1-2-3-4-13-5(10)6(7,8)9(11)12/h2-4H2,1H3
InChIKey
OREZLWISHHKMKZ-UHFFFAOYSA-N
Compound name
butyl 2-chloro-2-fluoro-2-nitroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02042 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02770 139.8
[M+Na]+ 236.00964 147.3
[M-H]- 212.01314 138.9
[M+NH4]+ 231.05424 158.6
[M+K]+ 251.98358 142.0
[M+H-H2O]+ 196.01768 140.4
[M+HCOO]- 258.01862 157.7
[M+CH3COO]- 272.03427 178.1
[M+Na-2H]- 233.99509 146.7
[M]+ 213.01987 141.7
[M]- 213.02097 141.7
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

No patent data available for this compound.